Open Notebook Science Melting Point Data Book

Open Notebook Science Melting Points

Open Data Melting Points

Organic Compounds

Curated by:
Jean-Claude Bradley, Associate Professor of Chemistry at Drexel University
Evan M. Curtin, Research Assistant, Drexel University
Andrew S.I.D. Lang, Professor of Mathematics at Oral Roberts University
Antony J. Williams, Vice President of Strategic Development, ChemSpider at the Royal Society of Chemistry

First Edition: May 16, 2012

Licensed under a Creative Commons Attribution 2.5 License
Data is licensed as CC0

Preface

Introduction

This book represents a PDF version of Dataset ONSMP029 from a project to collect and curate melting points made available as Open Data.(1,2) This particular collection was selected from the application of a threshold to favor the likelihood of reliability. Specifically, the entire range of averaged values for a data point was set to 0.01 C to 5 C, with at least two different measurements within this range. Since provenance information for melting points from various sources is rarely provided, identical values are assumed to ultimately arise from the same origin (thus the requirement for at least 0.01 C difference).

Curators

Jean-Claude Bradley, Andrew Lang, Antony Williams and Evan Curtin.

Data Sources

Measurements were pooled and processed from the following sources: Alfa Aesar (3,4,5), MDPI (5, 6), Bergstrom(4,7), PhysProp(8,9), DrugBank(10), Bell(11), Oxford MSDS(12), Hughes(13), Griffiths(14) and the Chemical Information Validation Spreadsheet(15,16). Links to all the information sources are available from the Open Melting Point Collections Index(1).

Data Processing

The curation of this dataset is an ongoing effort and is implemented by the marking of a data point as “DONOTUSE” or entering new melting point measurements in the Chemical Information Validation spreadsheet(8). Both commercial and free sources are consulted until either enough non-identical values are found or all available sources are exhausted. If there is a clear aggregation of values to support a consensus value then data points clearly outside this range are marked as “DONOTUSE” and these are not counted in the averaging or in the new range of values. This labeling is somewhat subjective and includes other factors, such as details provided in peer-reviewed articles and the proximity of boiling points. Since data sources are never deleted others can re-evaluate this curation process for a given compound and make alternative choices for their own purposes.

This dataset represents a snapshot of the entire Open Melting Point Collection taken on July 30, 2011 followed by automatic exclusion of all compounds where the melting point range was > 0.01 C and < 5 C. Further manual curation removed most compounds with stereoisomers, since it can be difficult to know in many cases whether the reported melting point is of a racemic mixture, a diastereomeric mixture or even another stereoisomer (E/Z or R/S). Every effort was also made to avoid salts and inorganic compounds.

Disclaimer

No claim is made that this dataset is error-free. However, by requiring at least a double validation within a small range, it is expected that the likelihood of a large error has been significantly reduced compared to a single-source database of melting points. Over time the continuous curation effort will increase the size of the double validated dataset and remove any existing errors as they are discovered.

Data Presentation

Entries are sorted alphabetically using common names if possible. 2D image rendering is provided by a ChemSpider web service, as are a few descriptors such as molecular weight, predicted density, ACD/LogP, rule of 5 violations, number of hydrogen bond donors, number of hydrogen bond acceptors, and the number of rotatable bonds.(17)

Two decimal places are provided for all melting points for formatting purposes. This does not necessarily reflect the degree of accuracy provided in the original source. The live data for each compound can be accessed using the following URL (changing the CSID as appropriate): http://lxsrv7.oru.edu/~alang/meltingpoints/meltingpointof.php?csid=682

Other web services are available from the Open Melting Point resource page.(2)

Acknowledgments

All students from Drexel University and Oral Roberts University who recorded melting points: Keith DeNivo, Arben Kojtari, Siobhan Toal, Chi Nguyen, Hai Truong, Will Stedman, Danielle Fagnani, David Bulger, Michelle Livings, Mark Mangir, James Brooks, Sigrid Williamson, Curtis Kleier, Mirlinda Biba, Byron Forte, Carol Sha, Francisco Guevara, Arti Patel, Jose Rafael Quejada, Diane Liu, Paul DeGregory, Khalid Mirza.

Harold Bell, Department of Chemistry - Emeritus, Virginia Tech and Will Griffiths from ChemRefer who donated their melting point datasets to the public domain.

John Shirley and Aaron Frederick from Alfa Aesar who donated their melting point collection to the public domain.

Bob Boethling and Cathy Fehrenbacher from the EPA and Bill Meylan and Phil Howard from SRC Inc., who assisted with the donation of the PhysProp melting point collection to the public domain.

References

1) Open Melting Point Dataset Index http://onschallenge.wikispaces.com/Open+Melting+Point+Datasets

2) Open Melting Point Resource web site. http://onswebservices.wikispaces.com/meltingpoint

3) Alfa Aesar web site http://www.alfa.com

4) Bradley, J.-C. Alfa Aesar melting point data now openly available, UsefulChem blog (February 21, 2011)

http://usefulchem.blogspot.com/2011/02/alfa-aesar-melting-point-data-now.html

5) Bradley, J.-C. Validating Melting Point Data from Alfa Aesar, EPI and MDPI, UsefulChem blog (March 4, 2011)

http://usefulchem.blogspot.com/2011/03/validating-melting-point-data-from-alfa.html

6) MDPI web site. http://www.mdpi.org/

7) Bergström, CAS Norinder, U Luthman K and Artursson, P Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs, J. Chem. Inf. Mod. 43(4) 1177-1185 (2003) http://pubs.acs.org/doi/abs/10.1021/ci020280x

8) Bradley, J.-C. More Open Melting Points from EPI and other sources: on the path to ultimate curation UsefulChem blog (May 25, 2011) http://usefulchem.blogspot.com/2011/05/more-open-melting-points-from-epi-and.html

9) PhysProp (EPISuite) dataset web site. http://esc.syrres.com/interkow/EpiSuiteData.htm

10) DrugBank dataset web site http://www.drugbank.ca/extractor

11) Bell dataset http://www.colby.edu/chemistry/cmp/cmp.html

12) Oxford MSDS web site http://msds.chem.ox.ac.uk/

13) Huges dataset http://pubs.acs.org/doi/abs/10.1021/ci700307p

14) Melting points collected from IUCr .cif files by Will Griffiths: http://www.iucr.org/

15) Chemical Information Validation web site http://onswebservices.wikispaces.com/ChemInfoValidation

16) Bradley, J.-C. Chemical Information Validation Results from Fall 2010 UsefulChem blog (Jan 5, 2011)

http://usefulchem.blogspot.com/2011/01/chemical-information-validation-results.html

17) ChemSpider API web site http://www.chemspider.com/AboutServices.aspx

Melting Points

(1,2-dibromoethyl)benzene C8H8Br2^{3, 64}

mp °C	source
Compound Data
Melting point	73.50 °C	346.65 K
CSID	6878	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	263.9571	H bond donors	0	ACD/LogP	3.69
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.77 g/cm³
SMILES	BrCC(Br)c1ccccc1
STD InChIKey	SHKKTLSDGJRCTR-UHFFFAOYAP
Melting Points
72.00	Alfa Aesar
75.00	PHYSPROP

(2-chlorobenzylidene)malononitrile C10H5ClN2^{61, 64}

mp °C	source
Compound Data
Melting point	95.25 °C	368.40 K
CSID	16644	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	188.6131	H bond donors	0	ACD/LogP	2.35
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.30 g/cm³
SMILES	Clc1ccccc1\C=C(/C#N)C#N
STD InChIKey	JJNZXLAFIPKXIG-UHFFFAOYAA
Melting Points
95.00	Oxford University MSDS
95.50	PHYSPROP

(2,4-dichlorophenoxy)acetic acid C8H6Cl2O3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	138.83 °C	411.98 K
CSID	1441	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	221.0374	H bond donors	1	ACD/LogP	2.58
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.49 g/cm³
SMILES	Clc1cc(Cl)ccc1OCC(=O)O
STD InChIKey	OVSKIKFHRZPJSS-UHFFFAOYAM
Melting Points
138.00	Alfa Aesar
138.00	Oxford University MSDS
140.50	PHYSPROP

(4-bromobutoxy)benzene C10H13BrO^{3, 64}

mp °C	source
Compound Data
Melting point	41.50 °C	314.65 K
CSID	64147	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	229.1136	H bond donors	0	ACD/LogP	3.72
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.30 g/cm³
SMILES	BrCCCCOc1ccccc1
STD InChIKey	QBLISOIWPZSVIK-UHFFFAOYAM
Melting Points
42.00	Alfa Aesar
41.00	PHYSPROP

1-(2-methoxyphenyl)piperazine C11H16N2O^{3, 64}

mp °C	source
Compound Data
Melting point	37.75 °C	310.90 K
CSID	1306	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	192.2575	H bond donors	1	ACD/LogP	1.13
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.06 g/cm³
SMILES	O(c1ccccc1N2CCNCC2)C
STD InChIKey	VNZLQLYBRIOLFZ-UHFFFAOYAH
Melting Points
37.00	Alfa Aesar
38.50	PHYSPROP

1-(2-pyridylazo)-2-naphthol C15H11N3O^{3, 61}

mp °C	source
Compound Data
Melting point	139.75 °C	412.90 K
CSID	17967090	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	249.2673	H bond donors	1	ACD/LogP	2.74
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.24 g/cm³
SMILES	Oc2ccc3ccccc3c2/N=N/c1ccccn1
STD InChIKey	LLYOXZQVOKALCD-UHFFFAOYAM
Melting Points
140.00	Alfa Aesar
139.50	Oxford University MSDS

1-(2-thenoyl)-3,3,3-trifluoroacetone C8H5F3O2S^{3, 32, 64}

mp °C	source
Compound Data
Melting point	42.33 °C	315.48 K
CSID	5399	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	222.1843	H bond donors	0	ACD/LogP	3.76
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.42 g/cm³
SMILES	O=C(c1sccc1)CC(=O)C(F)(F)F
STD InChIKey	TXBBUSUXYMIVOS-UHFFFAOYAR
Melting Points
43.00	Alfa Aesar
42.00	DrugBank
42.00	PHYSPROP

1-(3,5-difluoro-4-hydroxyphenyl)propan-1-one C9H8F2O2^{3, 61}

mp °C	source
Compound Data
Melting point	128.50 °C	401.65 K
CSID	453123	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	186.1554	H bond donors	1	ACD/LogP	2.55
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.29 g/cm³
SMILES	Fc1cc(C(=O)CC)cc(F)c1O
STD InChIKey	PJIDRPUAOWTRGM-UHFFFAOYAC
Melting Points
130.00	Alfa Aesar
127.00	Oxford University MSDS

1-(4-fluorophenyl)piperazine C10H13FN2^{3, 64}

mp °C	source
Compound Data
Melting point	31.75 °C	304.90 K
CSID	67803	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	180.222	H bond donors	1	ACD/LogP	1.20
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.11 g/cm³
SMILES	Fc1ccc(cc1)N2CCNCC2
STD InChIKey	AVJKDKWRVSSJPK-UHFFFAOYAS
Melting Points
32.00	Alfa Aesar
31.50	PHYSPROP

1-(chloromethyl)-2-nitrobenzene C7H6ClNO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	48.75 °C	321.90 K
CSID	11427	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	171.581	H bond donors	0	ACD/LogP	2.22
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.33 g/cm³
SMILES	ClCc1ccccc1[N+]([O-])=O
STD InChIKey	BXCBUWKTXLWPSB-UHFFFAOYAT
Melting Points
48.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
49.00	Alfa Aesar
47.00	Oxford University MSDS
51.00	PHYSPROP

1-(hydroxymethyl)-3-methylthiourea C3H8N2OS^{9, 48, 64}

mp °C	source
Compound Data
Melting point	88.33 °C	361.48 K
CSID	4418329	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	120.1734	H bond donors	3	ACD/LogP	-1.14
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.22 g/cm³
SMILES	S=C(NC)NCO
STD InChIKey	JLMHZVYLAQPMOZ-UHFFFAOYAD
Melting Points
88.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
88.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
89.00	PHYSPROP

1-acetamidoadamantane C12H19NO^{3, 64}

mp °C	source
Compound Data
Melting point	148.25 °C	421.40 K
CSID	57727	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	193.2854	H bond donors	1	ACD/LogP	1.83
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.08 g/cm³
SMILES	O=C(NC13CC2CC(CC(C1)C2)C3)C
STD InChIKey	BCVXYGJCDZPKGV-UHFFFAOYAJ
Melting Points
148.00	Alfa Aesar
148.50	PHYSPROP

1-amino-2-methyl-anthraquinone C15H11NO2^{61, 64}

mp °C	source
Compound Data
Melting point	205.25 °C	478.40 K
CSID	6447	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	237.2533	H bond donors	2	ACD/LogP	3.81
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.33 g/cm³
SMILES	O=C2c1ccccc1C(=O)c3c2ccc(c3N)C
STD InChIKey	ZLCUIOWQYBYEBG-UHFFFAOYAP
Melting Points
205.00	Oxford University MSDS
205.50	PHYSPROP

1-aminoanthraquinone C14H9NO2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	252.50 °C	525.65 K
CSID	6454	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	223.2268	H bond donors	2	ACD/LogP	3.35
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.38 g/cm³
SMILES	O=C2c1ccccc1C(=O)c3c2cccc3N
STD InChIKey	KHUFHLFHOQVFGB-UHFFFAOYAK
Melting Points
254.00	Alfa Aesar
250.00	Oxford University MSDS
253.50	PHYSPROP

1-aminonaphthalene C10H9N^{2, 2, 64}

mp °C	source
Compound Data
Melting point	48.73 °C	321.88 K
CSID	8319	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	143.1852	H bond donors	2	ACD/LogP	2.17
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.14 g/cm³
SMILES	c1cccc2cccc(N)c12
STD InChIKey	RUFPHBVGCFYCNW-UHFFFAOYAD
Melting Points
48.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
49.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
49.20	PHYSPROP

1-aminopyrene C16H11N^{3, 35, 61}

mp °C	source
Compound Data
Melting point	116.67 °C	389.82 K
CSID	14613	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	217.2652	H bond donors	2	ACD/LogP	3.89
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.32 g/cm³
SMILES	c4cc2ccc1ccc(N)c3c1c2c(cc3)c4
STD InChIKey	YZVWKHVRBDQPMQ-UHFFFAOYAB
Melting Points
118.00	Alfa Aesar
116.00	EPISuite-ChemSpider
116.00	Oxford University MSDS

1-benzylimidazole C10H10N2^{3, 64}

mp °C	source
Compound Data
Melting point	70.00 °C	343.15 K
CSID	70309	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	158.1998	H bond donors	0	ACD/LogP	1.46
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.04 g/cm³
SMILES	n1ccn(c1)Cc2ccccc2
STD InChIKey	KKKDZZRICRFGSD-UHFFFAOYAO
Melting Points
71.00	Alfa Aesar
69.00	PHYSPROP

1-bromo-2-chlorobenzene C6H4BrCl^{3, 64}

mp °C	source
Compound Data
Melting point	-12.65 °C	260.50 K
CSID	12230	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	191.453	H bond donors	0	ACD/LogP	3.50
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.63 g/cm³
SMILES	Clc1ccccc1Br
STD InChIKey	QBELEDRHMPMKHP-UHFFFAOYAF
Melting Points
-13.00	Alfa Aesar
-12.30	PHYSPROP

1-bromo-2-chloroethane C2H4BrCl^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-17.23 °C	255.92 K
CSID	13854130	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	143.4102	H bond donors	0	ACD/LogP	1.61
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.67 g/cm³
SMILES	BrCCCl
STD InChIKey	IBYHHJPAARCAIE-UHFFFAOYAR
Melting Points
-17.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-18.00	Alfa Aesar
-16.70	PHYSPROP

1-bromo-2-ethylbenzene C8H9Br^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-67.97 °C	205.18 K
CSID	21111882	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	185.0611	H bond donors	0	ACD/LogP	3.98
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.34 g/cm³
SMILES	CCc1ccccc1Br
STD InChIKey	HVRUGFJYCAFAAN-UHFFFAOYAK
Melting Points
-68.00	Alfa Aesar
-68.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-67.90	PHYSPROP

1-bromo-2-iodobenzene C6H4BrI^{2, 3, 64}

mp °C	source
Compound Data
Melting point	9.83 °C	282.98 K
CSID	10935	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	282.9044	H bond donors	0	ACD/LogP	3.94
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	2.21 g/cm³
SMILES	Ic1ccccc1Br
STD InChIKey	OIRHKGBNGGSCGS-UHFFFAOYAR
Melting Points
10.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
10.00	Alfa Aesar
9.50	PHYSPROP

1-bromo-2-methylpropane C4H9Br^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-118.00 °C	155.15 K
CSID	6307	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	137.0183	H bond donors	0	ACD/LogP	2.56
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.27 g/cm³
SMILES	BrCC(C)C
STD InChIKey	HLVFKOKELQSXIQ-UHFFFAOYAL
Melting Points
-118.00	Alfa Aesar
-117.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-119.00	PHYSPROP

1-bromo-2-nitrobenzene C6H4BrNO2^{3, 7, 64}

mp °C	source
Compound Data
Melting point	42.67 °C	315.82 K
CSID	10864	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	202.0055	H bond donors	0	ACD/LogP	2.52
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.72 g/cm³
SMILES	O=[N+]([O-])c1ccccc1Br
STD InChIKey	ORPVVAKYSXQCJI-UHFFFAOYAL
Melting Points
42.00	Alfa Aesar
43.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
43.00	PHYSPROP

1-bromo-2,3-dichlorobenzene C6H3BrCl2^{3, 64}

mp °C	source
Compound Data
Melting point	59.00 °C	332.15 K
CSID	38364	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	225.898	H bond donors	0	ACD/LogP	3.92
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.74 g/cm³
SMILES	Clc1cccc(Br)c1Cl
STD InChIKey	HVKCZUVMQPUWSX-UHFFFAOYAV
Melting Points
58.00	Alfa Aesar
60.00	PHYSPROP

1-bromo-2,4-dichlorobenzene C6H3BrCl2^{3, 64}

mp °C	source
Compound Data
Melting point	26.50 °C	299.65 K
CSID	21170125	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	225.898	H bond donors	0	ACD/LogP	4.04
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.74 g/cm³
SMILES	Clc1ccc(Br)c(Cl)c1
STD InChIKey	ISHYFWKKWKXXPL-UHFFFAOYAP
Melting Points
27.00	Alfa Aesar
26.00	PHYSPROP

1-bromo-2,4-dimethoxybenzene C8H9BrO2^{2, 3}

mp °C	source
Compound Data
Melting point	25.50 °C	298.65 K
CSID	78722	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	217.0599	H bond donors	0	ACD/LogP	2.76
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.41 g/cm³
SMILES	Brc1ccc(OC)cc1OC
STD InChIKey	NIUZVSQOXJIHBL-UHFFFAOYAB
Melting Points
26.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
25.00	Alfa Aesar

1-bromo-2,4,5-trimethylbenzene C9H11Br^{2, 3, 64}

mp °C	source
Compound Data
Melting point	72.00 °C	345.15 K
CSID	13875161	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	199.0876	H bond donors	0	ACD/LogP	4.37
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.29 g/cm³
SMILES	Cc1cc(C)c(Br)cc1C
STD InChIKey	SCZXFZRJDVZMJI-UHFFFAOYAP
Melting Points
71.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
72.00	Alfa Aesar
73.00	PHYSPROP

1-bromo-2,6-dichlorobenzene C6H3BrCl2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	64.00 °C	337.15 K
CSID	27488	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	225.898	H bond donors	0	ACD/LogP	4.01
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.74 g/cm³
SMILES	Clc1cccc(Cl)c1Br
STD InChIKey	UWOIDOQAQPUVOH-UHFFFAOYAZ
Melting Points
66.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
61.00	Alfa Aesar
65.00	PHYSPROP

1-bromo-3-chlorobenzene C6H4BrCl^{3, 64}

mp °C	source
Compound Data
Melting point	-21.75 °C	251.40 K
CSID	13875377	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	191.453	H bond donors	0	ACD/LogP	3.54
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.63 g/cm³
SMILES	Clc1cc(Br)ccc1
STD InChIKey	JRGGUPZKKTVKOV-UHFFFAOYAS
Melting Points
-22.00	Alfa Aesar
-21.50	PHYSPROP

1-bromo-3-chloropropane C3H6BrCl^{3, 64}

mp °C	source
Compound Data
Melting point	-58.95 °C	214.20 K
CSID	7715	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	157.4367	H bond donors	0	ACD/LogP	2.18
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.53 g/cm³
SMILES	BrCCCCl
STD InChIKey	MFESCIUQSIBMSM-UHFFFAOYAL
Melting Points
-59.00	Alfa Aesar
-58.90	PHYSPROP

1-bromo-3-iodobenzene C6H4BrI^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-9.10 °C	264.05 K
CSID	11073	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	282.9044	H bond donors	0	ACD/LogP	4.03
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	2.21 g/cm³
SMILES	Ic1cccc(Br)c1
STD InChIKey	CTPUUDQIXKUAMO-UHFFFAOYAL
Melting Points
-9.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-9.00	Alfa Aesar
-9.30	PHYSPROP

1-bromo-4-ethylbenzene C8H9Br^{31, 64}

mp °C	source
Compound Data
Melting point	-43.25 °C	229.90 K
CSID	21106562	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	185.0611	H bond donors	0	ACD/LogP	3.98
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.34 g/cm³
SMILES	CCc1ccc(Br)cc1
STD InChIKey	URFPRAHGGBYNPW-UHFFFAOYAF
Melting Points
-43.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-43.50	PHYSPROP

1-bromo-4-fluorobenzene C6H4BrF^{3, 64}

mp °C	source
Compound Data
Melting point	-16.70 °C	256.45 K
CSID	13875180	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	174.9984	H bond donors	0	ACD/LogP	2.98
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.59 g/cm³
SMILES	Fc1ccc(Br)cc1
STD InChIKey	AITNMTXHTIIIBB-UHFFFAOYAZ
Melting Points
-16.00	Alfa Aesar
-17.40	PHYSPROP

1-bromo-4-methylbenzene C7H7Br^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	27.50 °C	300.65 K
CSID	13875258	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	171.0345	H bond donors	0	ACD/LogP	3.45
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.40 g/cm³
SMILES	Cc1ccc(Br)cc1
STD InChIKey	ZBTMRBYMKUEVEU-UHFFFAOYAF
Melting Points
28.00	Alfa Aesar
25.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
28.50	Oxford University MSDS
28.50	PHYSPROP

1-bromo-4-t-butylbenzene C10H13Br^{2, 3, 64}

mp °C	source
Compound Data
Melting point	17.00 °C	290.15 K
CSID	21171393	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	213.1142	H bond donors	0	ACD/LogP	4.68
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.24 g/cm³
SMILES	CC(C)(C)c1ccc(Br)cc1
STD InChIKey	XHCAGOVGSDHHNP-UHFFFAOYAL
Melting Points
16.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
16.00	Alfa Aesar
19.00	PHYSPROP

1-bromobutane C4H9Br^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-112.13 °C	161.02 K
CSID	7711	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	137.0183	H bond donors	0	ACD/LogP	2.74
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.27 g/cm³
SMILES	BrCCCC
STD InChIKey	MPPPKRYCTPRNTB-UHFFFAOYAX
Melting Points
-112.00	Alfa Aesar
-112.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-112.40	PHYSPROP

1-bromodecane C10H21Br^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-29.40 °C	243.75 K
CSID	7881	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	221.1777	H bond donors	0	ACD/LogP	5.88
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	1.07 g/cm³
SMILES	CCCCCCCCCCBr
STD InChIKey	MYMSJFSOOQERIO-UHFFFAOYAS
Melting Points
-30.00	Alfa Aesar
-29.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-29.20	PHYSPROP

1-bromododecane C12H25Br^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-9.83 °C	263.32 K
CSID	8579	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	249.2309	H bond donors	0	ACD/LogP	6.99
Phase 25 °C	liquid/gas	Rotatable bonds	10	Predicted density	1.04 g/cm³
SMILES	BrCCCCCCCCCCCC
STD InChIKey	PBLNBZIONSLZBU-UHFFFAOYAT
Melting Points
-10.00	Alfa Aesar
-10.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-9.50	PHYSPROP

1-bromoheptane C7H15Br^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-57.33 °C	215.82 K
CSID	11863	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	179.098	H bond donors	0	ACD/LogP	4.34
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	1.14 g/cm³
SMILES	BrCCCCCCC
STD InChIKey	LSXKDWGTSHCFPP-UHFFFAOYAD
Melting Points
-58.00	Alfa Aesar
-56.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-58.00	PHYSPROP

1-bromohexadecane C16H33Br^{3, 64}

mp °C	source
Compound Data
Melting point	17.50 °C	290.65 K
CSID	7921	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	305.3372	H bond donors	0	ACD/LogP	9.12
Phase 25 °C	liquid/gas	Rotatable bonds	14	Predicted density	1.00 g/cm³
SMILES	BrCCCCCCCCCCCCCCCC
STD InChIKey	HNTGIJLWHDPAFN-UHFFFAOYAL
Melting Points
17.00	Alfa Aesar
18.00	PHYSPROP

1-bromohexane C6H13Br^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-84.90 °C	188.25 K
CSID	7810	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	165.0714	H bond donors	0	ACD/LogP	3.81
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.17 g/cm³
SMILES	BrCCCCCC
STD InChIKey	MNDIARAMWBIKFW-UHFFFAOYAQ
Melting Points
-85.00	Alfa Aesar
-85.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-84.70	PHYSPROP

1-bromonaphthalene C10H7Br^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-1.27 °C	271.88 K
CSID	6735	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	207.0666	H bond donors	0	ACD/LogP	4.22
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.48 g/cm³
SMILES	Brc2cccc1ccccc12
STD InChIKey	DLKQHBOKULLWDQ-UHFFFAOYAA
Melting Points
-1.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-1.00	Alfa Aesar
-1.80	PHYSPROP

1-bromooctadecane C18H37Br^{3, 64}

mp °C	source
Compound Data
Melting point	28.10 °C	301.25 K
CSID	7926	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	333.3904	H bond donors	0	ACD/LogP	10.18
Phase 25 °C	solid	Rotatable bonds	16	Predicted density	0.98 g/cm³
SMILES	BrCCCCCCCCCCCCCCCCCC
STD InChIKey	WSULSMOGMLRGKU-UHFFFAOYAU
Melting Points
28.00	Alfa Aesar
28.20	PHYSPROP

1-bromotetradecane C14H29Br^{3, 64}

mp °C	source
Compound Data
Melting point	5.30 °C	278.45 K
CSID	7916	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	277.2841	H bond donors	0	ACD/LogP	8.06
Phase 25 °C	liquid/gas	Rotatable bonds	12	Predicted density	1.02 g/cm³
SMILES	BrCCCCCCCCCCCCCC
STD InChIKey	KOFZTCSTGIWCQG-UHFFFAOYAB
Melting Points
5.00	Alfa Aesar
5.60	PHYSPROP

1-bromoundecane C11H23Br^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-9.33 °C	263.82 K
CSID	12221	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	235.2043	H bond donors	0	ACD/LogP	6.46
Phase 25 °C	liquid/gas	Rotatable bonds	9	Predicted density	1.05 g/cm³
SMILES	BrCCCCCCCCCCC
STD InChIKey	IKPSIIAXIDAQLG-UHFFFAOYAT
Melting Points
-9.00	Alfa Aesar
-10.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-9.00	PHYSPROP

1-butanethiol C4H10S^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-115.92 °C	157.22 K
CSID	7721	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	90.1872	H bond donors	0	ACD/LogP	2.31
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.83 g/cm³
SMILES	SCCCC
STD InChIKey	WQAQPCDUOCURKW-UHFFFAOYAG
Melting Points
-116.00	Alfa Aesar
-116.00	American Petroleum Institute. Research Project 44; Selected ...
-116.00	Oxford University MSDS
-115.70	PHYSPROP

1-butanol C4H10O^{3, 4, 32, 61, 64}

mp °C	source
Compound Data
Melting point	-89.52 °C	183.63 K
CSID	258	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	74.1216	H bond donors	1	ACD/LogP	0.84
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.81 g/cm³
SMILES	CCCCO
STD InChIKey	LRHPLDYGYMQRHN-UHFFFAOYAS
Melting Points
-90.00	Alfa Aesar
-89.00	American Petroleum Institute. Research Project 44; Selected ...
-89.80	DrugBank
-89.00	Oxford University MSDS
-89.80	PHYSPROP

1-butene C4H8^{61, 64, 64, 85}

mp °C	source
Compound Data
Melting point	-185.22 °C	87.93 K
CSID	7556	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	56.1063	H bond donors	0	ACD/LogP	2.34
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.63 g/cm³
SMILES	CCC=C
STD InChIKey	VXNZUUAINFGPBY-UHFFFAOYAZ
Melting Points
-185.00	Oxford University MSDS
-185.30	PHYSPROP
-185.35	Yamamuro O; Matsuo T; Takeda K; Kanaya T; Kawaguchi T; Kaji ...
Values not used in calculating the average melting point
-145.00	PHYSPROP¹
1. Value clearly out of range EC

1-butylamine C4H11N^{31, 32, 61, 64}

mp °C	source
Compound Data
Melting point	-49.25 °C	223.90 K
CSID	7716	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	73.1368	H bond donors	2	ACD/LogP	0.93
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.74 g/cm³
SMILES	NCCCC
STD InChIKey	HQABUPZFAYXKJW-UHFFFAOYAE
Melting Points
-49.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-49.00	DrugBank
-49.00	Oxford University MSDS
-50.00	PHYSPROP

1-chloro-1,1-difluoroethane C2H3ClF2^{61, 64}

mp °C	source
Compound Data
Melting point	-130.90 °C	142.25 K
CSID	6148	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	100.495	H bond donors	0	ACD/LogP	1.33
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.20 g/cm³
SMILES	ClC(F)(F)C
STD InChIKey	BHNZEZWIUMJCGF-UHFFFAOYAO
Melting Points
-131.00	Oxford University MSDS
-130.80	PHYSPROP

1-chloro-2-(trifluoromethyl)benzene C7H4ClF3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-6.47 °C	266.68 K
CSID	6655	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	180.5549	H bond donors	0	ACD/LogP	3.52
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.34 g/cm³
SMILES	FC(F)(F)c1ccccc1Cl
STD InChIKey	DGRVQOKCSKDWIH-UHFFFAOYAA
Melting Points
-6.00	Alfa Aesar
-7.40	Oxford University MSDS
-6.00	PHYSPROP

1-chloro-2-ethylbenzene C8H9Cl^{31, 64}

mp °C	source
Compound Data
Melting point	-82.85 °C	190.30 K
CSID	21111805	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	140.6101	H bond donors	0	ACD/LogP	3.81
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.05 g/cm³
SMILES	CCc1ccccc1Cl
STD InChIKey	CVGAWKYSRYXQOI-UHFFFAOYAS
Melting Points
-83.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-82.70	PHYSPROP

1-chloro-2-iodobenzene C6H4ClI^{2, 3, 64}

mp °C	source
Compound Data
Melting point	0.90 °C	274.05 K
CSID	21171406	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	238.4534	H bond donors	0	ACD/LogP	4.11
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.93 g/cm³
SMILES	Ic1ccccc1Cl
STD InChIKey	MPEOPBCQHNWNFB-UHFFFAOYAL
Melting Points
1.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
1.00	Alfa Aesar
0.70	PHYSPROP

1-chloro-2-isopropylbenzene C9H11Cl^{31, 64}

mp °C	source
Compound Data
Melting point	-74.20 °C	198.95 K
CSID	15532	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	154.6366	H bond donors	0	ACD/LogP	4.15
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.02 g/cm³
SMILES	Clc1ccccc1C(C)C
STD InChIKey	RNEMUWDQJSRDMQ-UHFFFAOYAN
Melting Points
-74.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-74.40	PHYSPROP

1-chloro-2-nitrobenzene C6H4ClNO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	32.88 °C	306.02 K
CSID	13853953	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	157.5545	H bond donors	0	ACD/LogP	2.33
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.39 g/cm³
SMILES	O=[N+]([O-])c1ccccc1Cl
STD InChIKey	BFCFYVKQTRLZHA-UHFFFAOYAA
Melting Points
34.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
33.00	Alfa Aesar
32.00	Oxford University MSDS
32.50	PHYSPROP

1-chloro-2,4-dinitrobenzene C6H3ClN2O4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	52.25 °C	325.40 K
CSID	13868426	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	202.552	H bond donors	0	ACD/LogP	2.06
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.62 g/cm³
SMILES	O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O
STD InChIKey	VYZAHLCBVHPDDF-UHFFFAOYAS
Melting Points
53.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
50.00	Alfa Aesar
53.00	Oxford University MSDS
53.00	PHYSPROP

1-chloro-3-methylbutane C5H11Cl^{3, 64}

mp °C	source
Compound Data
Melting point	-104.20 °C	168.95 K
CSID	7605	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	106.5938	H bond donors	0	ACD/LogP	2.91
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.87 g/cm³
SMILES	ClCCC(C)C
STD InChIKey	CZHLPWNZCJEPJB-UHFFFAOYAJ
Melting Points
-104.00	Alfa Aesar
-104.40	PHYSPROP

1-chloro-3-nitrobenzene C6H4ClNO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	44.75 °C	317.90 K
CSID	21106013	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	157.5545	H bond donors	0	ACD/LogP	2.64
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.39 g/cm³
SMILES	O=[N+]([O-])c1cc(Cl)ccc1
STD InChIKey	KMAQZIILEGKYQZ-UHFFFAOYAS
Melting Points
43.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
45.00	Alfa Aesar
45.00	Oxford University MSDS
46.00	PHYSPROP

1-chloro-4-(trifluoromethyl)benzene C7H4ClF3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-35.00 °C	238.15 K
CSID	7116	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	180.5549	H bond donors	0	ACD/LogP	3.46
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.34 g/cm³
SMILES	FC(F)(F)c1ccc(Cl)cc1
STD InChIKey	QULYNCCPRWKEMF-UHFFFAOYAI
Melting Points
-36.00	Alfa Aesar
-36.00	Oxford University MSDS
-33.00	PHYSPROP

1-chloro-4-ethylbenzene C8H9Cl^{31, 64}

mp °C	source
Compound Data
Melting point	-62.80 °C	210.35 K
CSID	21242799	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	140.6101	H bond donors	0	ACD/LogP	3.81
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.05 g/cm³
SMILES	CCc1ccc(Cl)cc1
STD InChIKey	GPOFSFLJOIAMSA-UHFFFAOYAC
Melting Points
-63.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-62.60	PHYSPROP

1-chloro-4-fluorobenzene C6H4ClF^{3, 64}

mp °C	source
Compound Data
Melting point	-24.40 °C	248.75 K
CSID	9228	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	130.5474	H bond donors	0	ACD/LogP	2.81
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.24 g/cm³
SMILES	Fc1ccc(Cl)cc1
STD InChIKey	RJCGZNCCVKIBHO-UHFFFAOYAG
Melting Points
-22.00	Alfa Aesar
-26.80	PHYSPROP

1-chloro-4-isopropylbenzene C9H11Cl^{31, 64}

mp °C	source
Compound Data
Melting point	-12.15 °C	261.00 K
CSID	21159680	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	154.6366	H bond donors	0	ACD/LogP	4.15
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.02 g/cm³
SMILES	CC(C)c1ccc(Cl)cc1
STD InChIKey	FHBSIIZALGOVLM-UHFFFAOYAM
Melting Points
-12.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-12.30	PHYSPROP

1-chloro-4-methylbenzene C7H7Cl^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	7.50 °C	280.65 K
CSID	13875160	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	126.5835	H bond donors	0	ACD/LogP	3.30
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.08 g/cm³
SMILES	Cc1ccc(cc1)Cl
STD InChIKey	NPDACUSDTOMAMK-UHFFFAOYAI
Melting Points
7.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
8.00	Alfa Aesar
7.50	Oxford University MSDS
7.50	PHYSPROP

1-chloro-4-nitrobenzene C6H4ClNO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	83.77 °C	356.92 K
CSID	21106020	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	157.5545	H bond donors	0	ACD/LogP	2.60
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.39 g/cm³
SMILES	O=[N+]([O-])c1ccc(Cl)cc1
STD InChIKey	CZGCEKJOLUNIFY-UHFFFAOYAO
Melting Points
84.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
84.00	Alfa Aesar
83.60	Oxford University MSDS
83.50	PHYSPROP

1-chloroanthraquinone C14H7ClO2^{3, 64}

mp °C	source
Compound Data
Melting point	161.50 °C	434.65 K
CSID	6453	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	242.6572	H bond donors	0	ACD/LogP	3.98
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.42 g/cm³
SMILES	O=C2c1ccccc1C(=O)c3c2cccc3Cl
STD InChIKey	BOCJQSFSGAZAPQ-UHFFFAOYAU
Melting Points
160.00	Alfa Aesar
163.00	PHYSPROP

1-chlorobutane C4H9Cl^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-123.03 °C	150.12 K
CSID	7714	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	92.5673	H bond donors	0	ACD/LogP	2.56
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.87 g/cm³
SMILES	ClCCCC
STD InChIKey	VFWCMGCRMGJXDK-UHFFFAOYAR
Melting Points
-123.00	Alfa Aesar
-123.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-123.00	Oxford University MSDS
-123.10	PHYSPROP

1-chlorodecane C10H21Cl^{31, 64}

mp °C	source
Compound Data
Melting point	-31.15 °C	242.00 K
CSID	13248	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	176.7267	H bond donors	0	ACD/LogP	5.75
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	0.86 g/cm³
SMILES	ClCCCCCCCCCC
STD InChIKey	ZTEHOZMYMCEYRM-UHFFFAOYAM
Melting Points
-31.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-31.30	PHYSPROP

1-chlorododecane C12H25Cl^{31, 64}

mp °C	source
Compound Data
Melting point	-9.15 °C	264.00 K
CSID	7900	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	204.7799	H bond donors	0	ACD/LogP	6.81
Phase 25 °C	liquid/gas	Rotatable bonds	10	Predicted density	0.86 g/cm³
SMILES	ClCCCCCCCCCCCC
STD InChIKey	YAYNEUUHHLGGAH-UHFFFAOYAM
Melting Points
-9.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-9.30	PHYSPROP

1-chloroheptane C7H15Cl^{31, 64}

mp °C	source
Compound Data
Melting point	-69.75 °C	203.40 K
CSID	11865	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.647	H bond donors	0	ACD/LogP	4.16
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.87 g/cm³
SMILES	ClCCCCCCC
STD InChIKey	DZMDPHNGKBEVRE-UHFFFAOYAG
Melting Points
-70.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-69.50	PHYSPROP

1-chlorononane C9H19Cl^{31, 64}

mp °C	source
Compound Data
Melting point	-39.20 °C	233.95 K
CSID	16268	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	162.7002	H bond donors	0	ACD/LogP	5.22
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	0.86 g/cm³
SMILES	ClCCCCCCCCC
STD InChIKey	RKAMCQVGHFRILV-UHFFFAOYAW
Melting Points
-39.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-39.40	PHYSPROP

1-chlorooctane C8H17Cl^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-57.93 °C	215.22 K
CSID	7850	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	148.6736	H bond donors	0	ACD/LogP	4.69
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.86 g/cm³
SMILES	ClCCCCCCCC
STD InChIKey	CNDHHGUSRIZDSL-UHFFFAOYAT
Melting Points
-58.00	Alfa Aesar
-58.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-57.80	PHYSPROP

1-chloropropane C3H7Cl^{31, 61, 64}

mp °C	source
Compound Data
Melting point	-122.60 °C	150.55 K
CSID	10437	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	78.5407	H bond donors	0	ACD/LogP	2.03
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.88 g/cm³
SMILES	ClCCC
STD InChIKey	SNMVRZFUUCLYTO-UHFFFAOYAO
Melting Points
-123.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-122.00	Oxford University MSDS
-122.80	PHYSPROP

1-decanol C10H22O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	6.72 °C	279.88 K
CSID	7882	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	158.2811	H bond donors	1	ACD/LogP	4.06
Phase 25 °C	liquid/gas	Rotatable bonds	9	Predicted density	0.83 g/cm³
SMILES	OCCCCCCCCCC
STD InChIKey	MWKFXSUHUHTGQN-UHFFFAOYAN
Melting Points
6.00	Alfa Aesar
7.00	American Petroleum Institute. Research Project 44; Selected ...
7.00	Oxford University MSDS
6.90	PHYSPROP

1-decene C10H20^{3, 4, 59, 61, 64, 64}

mp °C	source
Compound Data
Melting point	-66.09 °C	207.06 K
CSID	12809	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	140.2658	H bond donors	0	ACD/LogP	5.39
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	0.74 g/cm³
SMILES	CCCCCCCCC=C
STD InChIKey	AFFLGGQVNFXPEV-UHFFFAOYAO
Melting Points
-66.00	Alfa Aesar
-66.00	American Petroleum Institute. Research Project 44; Selected ...
-66.15	NIST Web Book
-66.00	Oxford University MSDS
-66.30	PHYSPROP
Values not used in calculating the average melting point
-94.00	PHYSPROP¹
1. Value clearly out of range EC

1-decylamine C10H23N^{31, 61, 64}

mp °C	source
Compound Data
Melting point	15.33 °C	288.48 K
CSID	8576	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	157.2963	H bond donors	2	ACD/LogP	4.12
Phase 25 °C	liquid/gas	Rotatable bonds	9	Predicted density	0.80 g/cm³
SMILES	NCCCCCCCCCC
STD InChIKey	MHZGKXUYDGKKIU-UHFFFAOYAV
Melting Points
16.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
13.00	Oxford University MSDS
17.00	PHYSPROP

1-docosanol C22H46O^{61, 64}

mp °C	source
Compound Data
Melting point	71.25 °C	344.40 K
CSID	12100	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	326.6	H bond donors	1	ACD/LogP	10.44
Phase 25 °C	solid	Rotatable bonds	21	Predicted density	0.84 g/cm³
SMILES	OCCCCCCCCCCCCCCCCCCCCCC
STD InChIKey	NOPFSRXAKWQILS-UHFFFAOYAB
Melting Points
70.00	Oxford University MSDS
72.50	PHYSPROP

1-dodecanethiol C12H26S^{3, 64}

mp °C	source
Compound Data
Melting point	-7.50 °C	265.65 K
CSID	7903	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	202.3998	H bond donors	0	ACD/LogP	6.54
Phase 25 °C	liquid/gas	Rotatable bonds	11	Predicted density	0.84 g/cm³
SMILES	CCCCCCCCCCCCS
STD InChIKey	WNAHIZMDSQCWRP-UHFFFAOYAL
Melting Points
-7.00	Alfa Aesar
-8.00	PHYSPROP

1-dodecanol C12H26O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	24.50 °C	297.65 K
CSID	7901	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	186.3342	H bond donors	1	ACD/LogP	5.13
Phase 25 °C	liquid/gas	Rotatable bonds	11	Predicted density	0.83 g/cm³
SMILES	OCCCCCCCCCCCC
STD InChIKey	LQZZUXJYWNFBMV-UHFFFAOYAU
Melting Points
26.00	Alfa Aesar
24.00	American Petroleum Institute. Research Project 44; Selected ...
24.00	Oxford University MSDS
24.00	PHYSPROP

1-dodecene C12H24^{3, 4, 61, 64, 64}

mp °C	source
Compound Data
Melting point	-35.48 °C	237.67 K
CSID	7891	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	168.319	H bond donors	0	ACD/LogP	6.41
Phase 25 °C	liquid/gas	Rotatable bonds	9	Predicted density	0.76 g/cm³
SMILES	CCCCCCCCCCC=C
STD InChIKey	CRSBERNSMYQZNG-UHFFFAOYAT
Melting Points
-37.00	Alfa Aesar
-35.00	American Petroleum Institute. Research Project 44; Selected ...
-35.00	Oxford University MSDS
-35.20	PHYSPROP
-35.20	PHYSPROP

1-eicosanol C20H42O^{3, 64}

mp °C	source
Compound Data
Melting point	65.05 °C	338.20 K
CSID	11898	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	298.5469	H bond donors	1	ACD/LogP	9.38
Phase 25 °C	solid	Rotatable bonds	19	Predicted density	0.84 g/cm³
SMILES	OCCCCCCCCCCCCCCCCCCCC
STD InChIKey	BTFJIXJJCSYFAL-UHFFFAOYAC
Melting Points
64.00	Alfa Aesar
66.10	PHYSPROP

1-eicosene C20H40^{4, 64}

mp °C	source
Compound Data
Melting point	28.75 °C	301.90 K
CSID	17879	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	280.5316	H bond donors	0	ACD/LogP	10.87
Phase 25 °C	solid	Rotatable bonds	17	Predicted density	0.79 g/cm³
SMILES	C=C\CCCCCCCCCCCCCCCCCC
STD InChIKey	VAMFXQBUQXONLZ-UHFFFAOYAX
Melting Points
29.00	American Petroleum Institute. Research Project 44; Selected ...
28.50	PHYSPROP

1-ethoxy-2-(2-ethoxyethoxy)ethane C8H18O3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-44.33 °C	228.82 K
CSID	21106583	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	162.2267	H bond donors	0	ACD/LogP	0.27
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	0.90 g/cm³
SMILES	CCOCCOCCOCC
STD InChIKey	RRQYJINTUHWNHW-UHFFFAOYAF
Melting Points
-44.00	Alfa Aesar
-44.00	Oxford University MSDS
-45.00	PHYSPROP

1-ethoxy-4-nitrobenzene C8H9NO3^{61, 64}

mp °C	source
Compound Data
Melting point	59.00 °C	332.15 K
CSID	7214	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	167.162	H bond donors	0	ACD/LogP	2.56
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.18 g/cm³
SMILES	[O-][N+](=O)c1ccc(OCC)cc1
STD InChIKey	NWPKEYHUZKMWKJ-UHFFFAOYAK
Melting Points
58.00	Oxford University MSDS
60.00	PHYSPROP

1-ethyl-2,4,5-trimethylbenzene C11H16^{4, 64}

mp °C	source
Compound Data
Melting point	-13.75 °C	259.40 K
CSID	26801	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	148.2447	H bond donors	0	ACD/LogP	4.59
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.87 g/cm³
SMILES	c1c(c(cc(c1CC)C)C)C
STD InChIKey	IYFUQKGDILUVJG-UHFFFAOYAW
Melting Points
-14.00	American Petroleum Institute. Research Project 44; Selected ...
-13.50	PHYSPROP

1-ethyl-3,5-dimethylbenzene C10H14^{4, 64}

mp °C	source
Compound Data
Melting point	-84.15 °C	189.00 K
CSID	13038	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	4.13
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.87 g/cm³
SMILES	c1c(cc(cc1CC)C)C
STD InChIKey	LMAUULKNZLEMGN-UHFFFAOYAP
Melting Points
-84.00	American Petroleum Institute. Research Project 44; Selected ...
-84.30	PHYSPROP

1-ethylcyclohexene C8H14^{4, 64}

mp °C	source
Compound Data
Melting point	-109.95 °C	163.20 K
CSID	66568	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	110.1968	H bond donors	0	ACD/LogP	4.02
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.81 g/cm³
SMILES	C1(=C/CCCC1)\CC
STD InChIKey	IFVMAGPISVKRAR-UHFFFAOYAL
Melting Points
-110.00	American Petroleum Institute. Research Project 44; Selected ...
-109.90	PHYSPROP

1-ethylcyclopentene C7H12^{4, 64}

mp °C	source
Compound Data
Melting point	-118.25 °C	154.90 K
CSID	121113	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	96.1702	H bond donors	0	ACD/LogP	3.45
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.82 g/cm³
SMILES	C\1=C(/CC)CCC/1
STD InChIKey	QYYQTLLGVAPKPN-UHFFFAOYAS
Melting Points
-118.00	American Petroleum Institute. Research Project 44; Selected ...
-118.50	PHYSPROP

1-ethylpiperazine-2,3-dione C6H10N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	109.00 °C	382.15 K
CSID	97850	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	142.1558	H bond donors	1	ACD/LogP	-1.56
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.15 g/cm³
SMILES	O=C1C(=O)N(CC)CCN1
STD InChIKey	ZBEKOEYCWKIMGU-UHFFFAOYAD
Melting Points
110.00	Alfa Aesar
108.00	PHYSPROP

1-ethynyl-1-cyclohexanol C8H12O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	32.17 °C	305.32 K
CSID	6277	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	124.1803	H bond donors	1	ACD/LogP	1.73
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.99 g/cm³
SMILES	C#CC1(O)CCCCC1
STD InChIKey	QYLFHLNFIHBCPR-UHFFFAOYAD
Melting Points
33.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
32.00	Alfa Aesar
31.50	PHYSPROP

1-ethynylcyclopentanol C7H10O^{3, 64}

mp °C	source
Compound Data
Melting point	26.00 °C	299.15 K
CSID	78543	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	110.1537	H bond donors	1	ACD/LogP	1.17
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.01 g/cm³
SMILES	C#CC1(O)CCCC1
STD InChIKey	LQMDOONLLAJAPZ-UHFFFAOYAX
Melting Points
25.00	Alfa Aesar
27.00	PHYSPROP

1-fluoro-2-iodobenzene C6H4FI^{3, 64}

mp °C	source
Compound Data
Melting point	-41.75 °C	231.40 K
CSID	21168731	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	221.9988	H bond donors	0	ACD/LogP	3.21
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.92 g/cm³
SMILES	Fc1ccccc1I
STD InChIKey	TYHUGKGZNOULKD-UHFFFAOYAT
Melting Points
-42.00	Alfa Aesar
-41.50	PHYSPROP

1-fluoro-2-nitrobenzene C6H4FNO2^{3, 64}

mp °C	source
Compound Data
Melting point	-7.00 °C	266.15 K
CSID	66528	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	141.0999	H bond donors	0	ACD/LogP	1.69
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.34 g/cm³
SMILES	O=[N+]([O-])c1ccccc1F
STD InChIKey	PWKNBLFSJAVFAB-UHFFFAOYAW
Melting Points
-8.00	Alfa Aesar
-6.00	PHYSPROP

1-fluoro-2,4-dinitrobenzene C6H3FN2O4^{3, 61, 64}

mp °C	source
Compound Data
Melting point	26.60 °C	299.75 K
CSID	21106037	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	186.0974	H bond donors	0	ACD/LogP	1.16
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.59 g/cm³
SMILES	O=[N+]([O-])c1cc(ccc1F)[N+]([O-])=O
STD InChIKey	LOTKRQAVGJMPNV-UHFFFAOYAZ
Melting Points
27.00	Alfa Aesar
27.00	Oxford University MSDS
25.80	PHYSPROP

1-fluoro-4-nitrobenzene C6H4FNO2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	21.67 °C	294.82 K
CSID	13856885	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	141.0999	H bond donors	0	ACD/LogP	1.80
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.34 g/cm³
SMILES	O=[N+]([O-])c1ccc(F)cc1
STD InChIKey	WFQDTOYDVUWQMS-UHFFFAOYAC
Melting Points
23.00	Alfa Aesar
21.00	Oxford University MSDS
21.00	PHYSPROP

1-fluoronaphthalene C10H7F^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-10.67 °C	262.48 K
CSID	9078	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	146.161	H bond donors	0	ACD/LogP	3.50
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.14 g/cm³
SMILES	Fc2cccc1ccccc12
STD InChIKey	CWLKTJOTWITYSI-UHFFFAOYAY
Melting Points
-10.00	Alfa Aesar
-13.00	Oxford University MSDS
-9.00	PHYSPROP

1-formylpiperidine C6H11NO^{3, 64}

mp °C	source
Compound Data
Melting point	-30.90 °C	242.25 K
CSID	16486	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	113.1576	H bond donors	0	ACD/LogP	0.24
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.09 g/cm³
SMILES	O=CN1CCCCC1
STD InChIKey	FEWLNYSYJNLUOO-UHFFFAOYAJ
Melting Points
-31.00	Alfa Aesar
-30.80	PHYSPROP

1-heptadecanol C17H36O^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	55.70 °C	328.85 K
CSID	14348	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	256.4671	H bond donors	1	ACD/LogP	7.78
Phase 25 °C	solid	Rotatable bonds	16	Predicted density	0.84 g/cm³
SMILES	OCCCCCCCCCCCCCCCCC
STD InChIKey	GOQYKNQRPGWPLP-UHFFFAOYAD
Melting Points
58.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
54.00	Alfa Aesar
57.00	Oxford University MSDS
53.80	PHYSPROP

1-heptadecene C17H34^{4, 64}

mp °C	source
Compound Data
Melting point	11.25 °C	284.40 K
CSID	21723	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	238.4519	H bond donors	0	ACD/LogP	9.28
Phase 25 °C	liquid/gas	Rotatable bonds	14	Predicted density	0.78 g/cm³
SMILES	C(=C)\CCCCCCCCCCCCCCC
STD InChIKey	ADOBXTDBFNCOBN-UHFFFAOYAF
Melting Points
11.00	American Petroleum Institute. Research Project 44; Selected ...
11.50	PHYSPROP

1-heptanol C7H16O^{3, 4, 28, 61, 64}

mp °C	source
Compound Data
Melting point	-34.24 °C	238.91 K
CSID	7837	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	116.2013	H bond donors	1	ACD/LogP	2.47
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.82 g/cm³
SMILES	OCCCCCCC
STD InChIKey	BBMCTIGTTCKYKF-UHFFFAOYAV
Melting Points
-34.00	Alfa Aesar
-34.00	American Petroleum Institute. Research Project 44; Selected ...
-33.20	CRC Handbook of Chemistry and Physics
-36.00	Oxford University MSDS
-34.00	PHYSPROP

1-heptene C7H14^{3, 4, 59, 64}

mp °C	source
Compound Data
Melting point	-119.46 °C	153.69 K
CSID	11121	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	98.1861	H bond donors	0	ACD/LogP	3.96
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.70 g/cm³
SMILES	C=C\CCCCC
STD InChIKey	ZGEGCLOFRBLKSE-UHFFFAOYAB
Melting Points
-119.00	Alfa Aesar
-119.00	American Petroleum Institute. Research Project 44; Selected ...
-120.15	NIST Web Book
-119.70	PHYSPROP

1-heptylamine C7H17N^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-19.67 °C	253.48 K
CSID	7835	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	115.2166	H bond donors	2	ACD/LogP	2.52
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.78 g/cm³
SMILES	NCCCCCCC
STD InChIKey	WJYIASZWHGOTOU-UHFFFAOYAD
Melting Points
-23.00	Alfa Aesar
-18.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-18.00	PHYSPROP

1-hexadecanethiol C16H34S^{3, 64}

mp °C	source
Compound Data
Melting point	20.00 °C	293.15 K
CSID	17019	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	258.5062	H bond donors	0	ACD/LogP	8.69
Phase 25 °C	liquid/gas	Rotatable bonds	15	Predicted density	0.84 g/cm³
SMILES	SCCCCCCCCCCCCCCCC
STD InChIKey	ORTRWBYBJVGVQC-UHFFFAOYAT
Melting Points
21.00	Alfa Aesar
19.00	PHYSPROP

1-hexadecene C16H32^{3, 4, 64}

mp °C	source
Compound Data
Melting point	4.03 °C	277.18 K
CSID	11889	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	224.4253	H bond donors	0	ACD/LogP	8.75
Phase 25 °C	liquid/gas	Rotatable bonds	13	Predicted density	0.78 g/cm³
SMILES	C=C\CCCCCCCCCCCCCC
STD InChIKey	GQEZCXVZFLOKMC-UHFFFAOYAH
Melting Points
4.00	Alfa Aesar
4.00	American Petroleum Institute. Research Project 44; Selected ...
4.10	PHYSPROP

1-hexanethiol C6H14S^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-80.67 °C	192.48 K
CSID	7815	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	118.2404	H bond donors	0	ACD/LogP	3.37
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.83 g/cm³
SMILES	SCCCCCC
STD InChIKey	PMBXCGGQNSVESQ-UHFFFAOYAC
Melting Points
-81.00	Alfa Aesar
-80.00	American Petroleum Institute. Research Project 44; Selected ...
-81.00	PHYSPROP

1-hexene C6H12^{3, 4, 59, 61, 64}

mp °C	source
Compound Data
Melting point	-139.97 °C	133.18 K
CSID	11109	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	84.1595	H bond donors	0	ACD/LogP	3.36
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.69 g/cm³
SMILES	CCCCC=C
STD InChIKey	LIKMAJRDDDTEIG-UHFFFAOYAY
Melting Points
-140.00	Alfa Aesar
-140.00	American Petroleum Institute. Research Project 44; Selected ...
-140.15	NIST Web Book
-140.00	Oxford University MSDS
-139.70	PHYSPROP

1-hexylamine C6H15N^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-21.98 °C	251.17 K
CSID	7811	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	101.19	H bond donors	2	ACD/LogP	2.08
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.77 g/cm³
SMILES	CCCCCCN
STD InChIKey	BMVXCPBXGZKUPN-UHFFFAOYAQ
Melting Points
-19.00	Alfa Aesar
-23.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-23.00	Oxford University MSDS
-22.90	PHYSPROP

1-hexyltheobromine C13H20N4O2^{3, 64}

mp °C	source
Compound Data
Melting point	81.75 °C	354.90 K
CSID	63738	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	264.3235	H bond donors	0	ACD/LogP	2.53
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.23 g/cm³
SMILES	O=C2N(c1ncn(c1C(=O)N2CCCCCC)C)C
STD InChIKey	MRWQRJMESRRJJB-UHFFFAOYAV
Melting Points
81.00	Alfa Aesar
82.50	PHYSPROP

1-hexyne C6H10^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-131.97 °C	141.18 K
CSID	12209	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	82.1436	H bond donors	0	ACD/LogP	2.70
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.74 g/cm³
SMILES	CCCCC#C
STD InChIKey	CGHIBGNXEGJPQZ-UHFFFAOYAY
Melting Points
-132.00	Alfa Aesar
-132.00	American Petroleum Institute. Research Project 44; Selected ...
-131.90	PHYSPROP

1-hydroxybenzotriazole C6H5N3O^{61, 64}

mp °C	source
Compound Data
Melting point	158.25 °C	431.40 K
CSID	68282	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	135.1234	H bond donors	1	ACD/LogP	0.69
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.51 g/cm³
SMILES	n1nn(O)c2ccccc12
STD InChIKey	ASOKPJOREAFHNY-UHFFFAOYAP
Melting Points
159.00	Oxford University MSDS
157.50	PHYSPROP

1-hydroxymethyl-5,5-dimethylhydantoin C6H10N2O3^{3, 64}

mp °C	source
Compound Data
Melting point	102.50 °C	375.65 K
CSID	60357	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	158.1552	H bond donors	2	ACD/LogP	-0.92
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.26 g/cm³
SMILES	O=C1NC(=O)N(CO)C1(C)C
STD InChIKey	SIQZJFKTROUNPI-UHFFFAOYAW
Melting Points
105.00	Alfa Aesar
100.00	PHYSPROP

1-indanol C9H10O^{3, 64}

mp °C	source
Compound Data
Melting point	53.40 °C	326.55 K
CSID	21394	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	134.1751	H bond donors	1	ACD/LogP	1.49
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.16 g/cm³
SMILES	OC2c1ccccc1CC2
STD InChIKey	YIAPLDFPUUJILH-UHFFFAOYAX
Melting Points
52.00	Alfa Aesar
54.80	PHYSPROP

1-indanone C9H8O^{3, 64}

mp °C	source
Compound Data
Melting point	41.00 °C	314.15 K
CSID	6479	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	132.1592	H bond donors	0	ACD/LogP	2.10
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.15 g/cm³
SMILES	O=C2c1ccccc1CC2
STD InChIKey	QNXSIUBBGPHDDE-UHFFFAOYAP
Melting Points
40.00	Alfa Aesar
42.00	PHYSPROP

1-iodo-3-nitrobenzene C6H4INO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	37.62 °C	310.77 K
CSID	21106127	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	249.0059	H bond donors	0	ACD/LogP	2.94
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.02 g/cm³
SMILES	O=[N+]([O-])c1cc(I)ccc1
STD InChIKey	CBYAZOKPJYBCHE-UHFFFAOYAB
Melting Points
38.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
37.00	Alfa Aesar
37.00	Oxford University MSDS
38.50	PHYSPROP

1-iodo-4-nitrobenzene C6H4INO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	174.68 °C	447.82 K
CSID	11982	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	249.0059	H bond donors	0	ACD/LogP	2.97
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.02 g/cm³
SMILES	O=[N+]([O-])c1ccc(I)cc1
STD InChIKey	SCCCFNJTCDSLCY-UHFFFAOYAN
Melting Points
173.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
175.00	Alfa Aesar
176.00	Oxford University MSDS
174.70	PHYSPROP

1-iododecane C10H21I^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-16.10 °C	257.05 K
CSID	15480	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	268.1782	H bond donors	0	ACD/LogP	6.28
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	1.26 g/cm³
SMILES	ICCCCCCCCCC
STD InChIKey	SKIDNYUZJPMKFC-UHFFFAOYAR
Melting Points
-16.00	Alfa Aesar
-16.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-16.30	PHYSPROP

1-iodododecane C12H25I^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-0.90 °C	272.25 K
CSID	19108	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	296.2314	H bond donors	0	ACD/LogP	7.34
Phase 25 °C	liquid/gas	Rotatable bonds	10	Predicted density	1.21 g/cm³
SMILES	ICCCCCCCCCCCC
STD InChIKey	GCDPERPXPREHJF-UHFFFAOYAV
Melting Points
-3.00	Alfa Aesar
0.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
0.30	PHYSPROP

1-iodoheptane C7H15I^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-48.07 °C	225.08 K
CSID	19100	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	226.0985	H bond donors	0	ACD/LogP	4.68
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	1.39 g/cm³
SMILES	ICCCCCCC
STD InChIKey	LMHCYRULPLGEEZ-UHFFFAOYAO
Melting Points
-48.00	Alfa Aesar
-48.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-48.20	PHYSPROP

1-iodohexane C6H13I^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-74.73 °C	198.42 K
CSID	12010	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	212.0719	H bond donors	0	ACD/LogP	4.15
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.45 g/cm³
SMILES	ICCCCCC
STD InChIKey	ANOOTOPTCJRUPK-UHFFFAOYAW
Melting Points
-75.00	Alfa Aesar
-75.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-74.20	PHYSPROP

1-iodooctane C8H17I^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-45.23 °C	227.92 K
CSID	11874	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	240.125	H bond donors	0	ACD/LogP	5.22
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	1.34 g/cm³
SMILES	ICCCCCCCC
STD InChIKey	UWLHSHAHTBJTBA-UHFFFAOYAQ
Melting Points
-46.00	Alfa Aesar
-44.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-45.70	PHYSPROP

1-iodopentane C5H11I^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-85.87 °C	187.28 K
CSID	11830	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	198.0453	H bond donors	0	ACD/LogP	3.62
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.52 g/cm³
SMILES	ICCCCC
STD InChIKey	BLXSFCHWMBESKV-UHFFFAOYAK
Melting Points
-86.00	Alfa Aesar
-86.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-85.60	PHYSPROP

1-iodopropane C3H7I^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-101.08 °C	172.07 K
CSID	31029	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	169.9921	H bond donors	0	ACD/LogP	2.56
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.75 g/cm³
SMILES	ICCC
STD InChIKey	PVWOIHVRPOBWPI-UHFFFAOYAJ
Melting Points
-101.00	Alfa Aesar
-101.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-101.00	Oxford University MSDS
-101.30	PHYSPROP

1-isopropyl-3-methylbenzene C10H14^{4, 64}

mp °C	source
Compound Data
Melting point	-63.85 °C	209.30 K
CSID	10355	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	4.02
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.86 g/cm³
SMILES	c1ccc(cc1C(C)C)C
STD InChIKey	XCYJPXQACVEIOS-UHFFFAOYAE
Melting Points
-64.00	American Petroleum Institute. Research Project 44; Selected ...
-63.70	PHYSPROP

1-isopropyl-3-methylbenzene C10H14^{4, 64}

mp °C	source
Compound Data
Melting point	-71.75 °C	201.40 K
CSID	10253	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	4.02
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.86 g/cm³
SMILES	c1cccc(c1C(C)C)C
STD InChIKey	WWRCMNKATXZARA-UHFFFAOYAL
Melting Points
-72.00	American Petroleum Institute. Research Project 44; Selected ...
-71.50	PHYSPROP

1-isopropyl-4-methylbenzene C10H14^{3, 4, 61, 64, 64}

mp °C	source
Compound Data
Melting point	-68.18 °C	204.97 K
CSID	7183	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	4.02
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.86 g/cm³
SMILES	c1cc(ccc1C(C)C)C
STD InChIKey	HFPZCAJZSCWRBC-UHFFFAOYAD
Melting Points
-68.00	Alfa Aesar
-68.00	American Petroleum Institute. Research Project 44; Selected ...
-68.00	Oxford University MSDS
-68.90	PHYSPROP
-68.00	PHYSPROP

1-isothiocyanatonaphthalene C11H7NS^{3, 61, 64}

mp °C	source
Compound Data
Melting point	57.33 °C	330.48 K
CSID	10609	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	185.245	H bond donors	0	ACD/LogP	4.47
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.11 g/cm³
SMILES	S=C=N/c2cccc1ccccc12
STD InChIKey	JBDOSUUXMYMWQH-UHFFFAOYAA
Melting Points
56.00	Alfa Aesar
58.00	Oxford University MSDS
58.00	PHYSPROP

1-methoxy-2-nitrobenzene C7H7NO3^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	9.97 °C	283.12 K
CSID	6781	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	153.1354	H bond donors	0	ACD/LogP	1.73
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.22 g/cm³
SMILES	[O-][N+](=O)c1ccccc1OC
STD InChIKey	CFBYEGUGFPZCNF-UHFFFAOYAE
Melting Points
10.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
10.00	Alfa Aesar
9.40	Oxford University MSDS
10.50	PHYSPROP

1-methyl-1-ethylcyclopentane C8H16^{4, 64}

mp °C	source
Compound Data
Melting point	-143.90 °C	129.25 K
CSID	26072	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	112.2126	H bond donors	0	ACD/LogP	4.39
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.78 g/cm³
SMILES	CC1(CC)CCCC1
STD InChIKey	LETYIFNDQBJGPJ-UHFFFAOYAU
Melting Points
-144.00	American Petroleum Institute. Research Project 44; Selected ...
-143.80	PHYSPROP

1-methyl-1-ethylcyclopropane C6H12^{4, 64}

mp °C	source
Compound Data
Melting point	-130.10 °C	143.05 K
CSID	84221	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	84.1595	H bond donors	0	ACD/LogP	3.26
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.77 g/cm³
SMILES	CC1(CC)CC1
STD InChIKey	CXYUCHDVLWUDNS-UHFFFAOYAK
Melting Points
-130.00	American Petroleum Institute. Research Project 44; Selected ...
-130.20	PHYSPROP

1-methyl-2-propylbenzene C10H14^{4, 64}

mp °C	source
Compound Data
Melting point	-60.15 °C	213.00 K
CSID	13471	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	4.20
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.86 g/cm³
SMILES	c1cccc(c1CCC)C
STD InChIKey	YQZBFMJOASEONC-UHFFFAOYAW
Melting Points
-60.00	American Petroleum Institute. Research Project 44; Selected ...
-60.30	PHYSPROP

1-methyl-2,4-dinitrobenzene C7H6N2O4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	69.38 °C	342.52 K
CSID	8150	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	182.1335	H bond donors	0	ACD/LogP	2.08
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.41 g/cm³
SMILES	Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
STD InChIKey	RMBFBMJGBANMMK-UHFFFAOYAC
Melting Points
69.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
69.00	Alfa Aesar
68.50	Oxford University MSDS
71.00	PHYSPROP

1-methyl-3-nitrobenzene C7H7NO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	15.75 °C	288.90 K
CSID	21106146	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	137.136	H bond donors	0	ACD/LogP	2.41
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.17 g/cm³
SMILES	O=[N+]([O-])c1cccc(C)c1
STD InChIKey	QZYHIOPPLUPUJF-UHFFFAOYAJ
Melting Points
16.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
16.00	Alfa Aesar
15.50	Oxford University MSDS
15.50	PHYSPROP

1-methyl-4-nitrobenzene C7H7NO2^{2, 3, 61, 64, 72}

mp °C	source
Compound Data
Melting point	52.32 °C	325.47 K
CSID	13863774	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	137.136	H bond donors	0	ACD/LogP	2.41
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.17 g/cm³
SMILES	O=[N+]([O-])c1ccc(C)cc1
STD InChIKey	ZPTVNYMJQHSSEA-UHFFFAOYAU
Melting Points
54.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
52.00	Alfa Aesar
51.00	Oxford University MSDS
51.60	PHYSPROP
53.00	Sigma-Aldrich

1-methyl-4-propylbenzene C10H14^{4, 64}

mp °C	source
Compound Data
Melting point	-63.80 °C	209.35 K
CSID	13473	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	4.20
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.86 g/cm³
SMILES	c1cc(ccc1CCC)C
STD InChIKey	JXFVMNFKABWTHD-UHFFFAOYAL
Melting Points
-64.00	American Petroleum Institute. Research Project 44; Selected ...
-63.60	PHYSPROP

1-methylbenzotriazole C7H7N3^{3, 64}

mp °C	source
Compound Data
Melting point	64.75 °C	337.90 K
CSID	24133	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	133.1506	H bond donors	0	ACD/LogP	1.06
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.24 g/cm³
SMILES	n1nn(c2ccccc12)C
STD InChIKey	HXQHRUJXQJEGER-UHFFFAOYAL
Melting Points
65.00	Alfa Aesar
64.50	PHYSPROP

1-methylcarbostyril C10H9NO^{3, 64}

mp °C	source
Compound Data
Melting point	74.50 °C	347.65 K
CSID	11327	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	159.1846	H bond donors	0	ACD/LogP	1.55
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.16 g/cm³
SMILES	O=C2/C=C\c1c(cccc1)N2C
STD InChIKey	QYEMNJMSULGQRD-UHFFFAOYAE
Melting Points
75.00	Alfa Aesar
74.00	PHYSPROP

1-methylcyclohexanecarboxylic acid C8H14O2^{3, 48, 64}

mp °C	source
Compound Data
Melting point	37.83 °C	310.98 K
CSID	63909	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	142.1956	H bond donors	1	ACD/LogP	2.31
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.04 g/cm³
SMILES	O=C(O)C1(C)CCCCC1
STD InChIKey	REHQLKUNRPCYEW-UHFFFAOYAN
Melting Points
38.00	Alfa Aesar
38.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
37.50	PHYSPROP

1-methylcyclohexanol C7H14O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	25.67 °C	298.82 K
CSID	11063	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	114.1855	H bond donors	1	ACD/LogP	1.66
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.94 g/cm³
SMILES	CC1(CCCCC1)O
STD InChIKey	VTBOTOBFGSVRMA-UHFFFAOYAF
Melting Points
26.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
26.00	Alfa Aesar
25.00	PHYSPROP

1-methylcyclohexene C7H12^{4, 59, 61, 64}

mp °C	source
Compound Data
Melting point	-120.28 °C	152.87 K
CSID	11086	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	96.1702	H bond donors	0	ACD/LogP	3.33
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.82 g/cm³
SMILES	CC1=CCCCC1
STD InChIKey	CTMHWPIWNRWQEG-UHFFFAOYAY
Melting Points
-120.00	American Petroleum Institute. Research Project 44; Selected ...
-120.45	NIST Web Book
-120.40	PHYSPROP
Values not used in calculating the average melting point
0.00	Oxford University MSDS¹
1. clearly out of range JCB

1-methylcyclopentanol C6H12O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	36.67 °C	309.82 K
CSID	66464	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	100.1589	H bond donors	1	ACD/LogP	1.32
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.96 g/cm³
SMILES	OC1(C)CCCC1
STD InChIKey	CAKWRXVKWGUISE-UHFFFAOYAG
Melting Points
37.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
37.00	Alfa Aesar
36.00	PHYSPROP

1-methylisatin C9H7NO2^{3, 64}

mp °C	source
Compound Data
Melting point	131.25 °C	404.40 K
CSID	15517	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	161.1574	H bond donors	0	ACD/LogP	0.58
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.31 g/cm³
SMILES	O=C2c1ccccc1N(C2=O)C
STD InChIKey	VCYBVWFTGAZHGH-UHFFFAOYAR
Melting Points
131.00	Alfa Aesar
131.50	PHYSPROP

1-methylpyrrolidin-2-one C5H9NO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-23.67 °C	249.48 K
CSID	12814	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	99.1311	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.03 g/cm³
SMILES	CN1CCCC1=O
STD InChIKey	SECXISVLQFMRJM-UHFFFAOYAL
Melting Points
-24.00	Alfa Aesar
-23.00	Oxford University MSDS
-24.00	PHYSPROP

1-naphthalenemethanol C11H10O^{3, 64}

mp °C	source
Compound Data
Melting point	62.50 °C	335.65 K
CSID	19669	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	158.1965	H bond donors	1	ACD/LogP	2.27
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.15 g/cm³
SMILES	OCc2cccc1ccccc12
STD InChIKey	PBLNHHSDYFYZNC-UHFFFAOYAF
Melting Points
61.00	Alfa Aesar
64.00	PHYSPROP

1-naphthamide C11H9NO^{3, 64}

mp °C	source
Compound Data
Melting point	206.90 °C	480.05 K
CSID	67788	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	171.1953	H bond donors	2	ACD/LogP	1.97
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.20 g/cm³
SMILES	O=C(N)c2cccc1ccccc12
STD InChIKey	RMHJJUOPOWPRBP-UHFFFAOYAG
Melting Points
208.00	Alfa Aesar
205.80	PHYSPROP

1-naphthoic acid C11H8O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	161.33 °C	434.48 K
CSID	6586	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	172.18	H bond donors	1	ACD/LogP	3.12
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.26 g/cm³
SMILES	O=C(O)c2cccc1ccccc12
STD InChIKey	LNETULKMXZVUST-UHFFFAOYAH
Melting Points
161.00	Alfa Aesar
162.00	Oxford University MSDS
161.00	PHYSPROP

1-naphthol C10H8O^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	95.50 °C	368.65 K
CSID	6739	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	144.1699	H bond donors	1	ACD/LogP	2.71
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.18 g/cm³
SMILES	Oc2cccc1ccccc12
STD InChIKey	KJCVRFUGPWSIIH-UHFFFAOYAZ
Melting Points
96.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
96.00	Alfa Aesar
95.00	Oxford University MSDS
95.00	PHYSPROP

1-naphthyl acetate C12H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	44.75 °C	317.90 K
CSID	12691	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	186.2066	H bond donors	0	ACD/LogP	2.79
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.16 g/cm³
SMILES	O=C(Oc2cccc1ccccc12)C
STD InChIKey	VGKONPUVOVVNSU-UHFFFAOYAE
Melting Points
45.00	Alfa Aesar
44.50	PHYSPROP

1-naphthylacetic acid C12H10O2^{3, 32, 64}

mp °C	source
Compound Data
Melting point	133.33 °C	406.48 K
CSID	6601	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	186.2066	H bond donors	1	ACD/LogP	2.74
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.23 g/cm³
SMILES	O=C(O)Cc2cccc1ccccc12
STD InChIKey	PRPINYUDVPFIRX-UHFFFAOYAF
Melting Points
130.00	Alfa Aesar
135.00	DrugBank
135.00	PHYSPROP

1-naphthylacetonitrile C12H9N^{3, 64}

mp °C	source
Compound Data
Melting point	33.25 °C	306.40 K
CSID	8277	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	167.2066	H bond donors	0	ACD/LogP	2.68
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.12 g/cm³
SMILES	N#CCc2cccc1ccccc12
STD InChIKey	OQRMWUNUKVUHQO-UHFFFAOYAB
Melting Points
34.00	Alfa Aesar
32.50	PHYSPROP

1-nitronaphthalene C10H7NO2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	59.83 °C	332.98 K
CSID	6588	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	173.1681	H bond donors	0	ACD/LogP	3.18
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.28 g/cm³
SMILES	[O-][N+](=O)c2cccc1ccccc12
STD InChIKey	RJKGJBPXVHTNJL-UHFFFAOYAZ
Melting Points
57.00	Alfa Aesar
61.50	Oxford University MSDS
61.00	PHYSPROP

1-nonanethiol C9H20S^{4, 64}

mp °C	source
Compound Data
Melting point	-20.05 °C	253.10 K
CSID	14349	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	160.3201	H bond donors	0	ACD/LogP	5.01
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	0.84 g/cm³
SMILES	CCCCCCCCCS
STD InChIKey	ZVEZMVFBMOOHAT-UHFFFAOYAL
Melting Points
-20.00	American Petroleum Institute. Research Project 44; Selected ...
-20.10	PHYSPROP

1-nonanol C9H20O^{3, 4, 61, 64, 86}

mp °C	source
Compound Data
Melting point	-5.60 °C	267.55 K
CSID	8574	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	144.2545	H bond donors	1	ACD/LogP	3.39
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	0.83 g/cm³
SMILES	CCCCCCCCCO
STD InChIKey	ZWRUINPWMLAQRD-UHFFFAOYAC
Melting Points
-7.00	Alfa Aesar
-5.00	American Petroleum Institute. Research Project 44; Selected ...
-7.00	Oxford University MSDS
-5.00	PHYSPROP
-4.00	Zenitech

1-nonene C9H18^{4, 59, 64}

mp °C	source
Compound Data
Melting point	-81.82 °C	191.33 K
CSID	29025	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	126.2392	H bond donors	0	ACD/LogP	5.03
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.73 g/cm³
SMILES	C=C\CCCCCCC
STD InChIKey	JRZJOMJEPLMPRA-UHFFFAOYAK
Melting Points
-81.00	American Petroleum Institute. Research Project 44; Selected ...
-83.15	NIST Web Book
-81.30	PHYSPROP

1-octadecanethiol C18H38S^{3, 64}

mp °C	source
Compound Data
Melting point	31.00 °C	304.15 K
CSID	16913	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	286.5593	H bond donors	0	ACD/LogP	9.59
Phase 25 °C	solid	Rotatable bonds	17	Predicted density	0.84 g/cm³
SMILES	CCCCCCCCCCCCCCCCCCS
STD InChIKey	QJAOYSPHSNGHNC-UHFFFAOYAP
Melting Points
32.00	Alfa Aesar
30.00	PHYSPROP

1-octadecanol C18H38O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	59.50 °C	332.65 K
CSID	7928	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	270.4937	H bond donors	1	ACD/LogP	8.31
Phase 25 °C	solid	Rotatable bonds	17	Predicted density	0.84 g/cm³
SMILES	OCCCCCCCCCCCCCCCCCC
STD InChIKey	GLDOVTGHNKAZLK-UHFFFAOYAZ
Melting Points
61.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
58.00	Alfa Aesar
59.50	PHYSPROP

1-octadecene C18H36^{3, 4, 64}

mp °C	source
Compound Data
Melting point	17.17 °C	290.32 K
CSID	7925	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	252.4784	H bond donors	0	ACD/LogP	9.81
Phase 25 °C	liquid/gas	Rotatable bonds	15	Predicted density	0.79 g/cm³
SMILES	C=C\CCCCCCCCCCCCCCCC
STD InChIKey	CCCMONHAUSKTEQ-UHFFFAOYAE
Melting Points
16.00	Alfa Aesar
18.00	American Petroleum Institute. Research Project 44; Selected ...
17.50	PHYSPROP

1-octadecyne C18H34^{4, 64}

mp °C	source
Compound Data
Melting point	24.75 °C	297.90 K
CSID	62633	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	250.4626	H bond donors	0	ACD/LogP	8.97
Phase 25 °C	liquid/gas	Rotatable bonds	14	Predicted density	0.81 g/cm³
SMILES	C#CCCCCCCCCCCCCCCCC
STD InChIKey	IYDNQWWOZQLMRH-UHFFFAOYAJ
Melting Points
27.00	American Petroleum Institute. Research Project 44; Selected ...
22.50	PHYSPROP

1-octanethiol C8H18S^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-49.07 °C	224.08 K
CSID	7852	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	146.2935	H bond donors	0	ACD/LogP	4.50
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	0.84 g/cm³
SMILES	CCCCCCCCS
STD InChIKey	KZCOBXFFBQJQHH-UHFFFAOYAI
Melting Points
-49.00	Alfa Aesar
-49.00	American Petroleum Institute. Research Project 44; Selected ...
-49.20	PHYSPROP

1-octanol C8H18O^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-15.50 °C	257.65 K
CSID	932	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	130.2279	H bond donors	1	ACD/LogP	2.88
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	0.82 g/cm³
SMILES	CCCCCCCCO
STD InChIKey	KBPLFHHGFOOTCA-UHFFFAOYAH
Melting Points
-16.00	Alfa Aesar
-15.00	American Petroleum Institute. Research Project 44; Selected ...
-15.50	PHYSPROP

1-octene C8H16^{3, 4, 59, 64, 64}

mp °C	source
Compound Data
Melting point	-101.96 °C	171.19 K
CSID	7833	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	112.2126	H bond donors	0	ACD/LogP	4.50
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.72 g/cm³
SMILES	C=C\CCCCCC
STD InChIKey	KWKAKUADMBZCLK-UHFFFAOYAN
Melting Points
-102.00	Alfa Aesar
-102.00	American Petroleum Institute. Research Project 44; Selected ...
-102.15	NIST Web Book
-101.70	PHYSPROP
Values not used in calculating the average melting point
-109.00	PHYSPROP¹
1. Value clearly out of range EC

1-octylamine C8H19N^{3, 31, 35, 64}

mp °C	source
Compound Data
Melting point	-0.25 °C	272.90 K
CSID	7851	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	129.2432	H bond donors	2	ACD/LogP	3.06
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	0.79 g/cm³
SMILES	NCCCCCCCC
STD InChIKey	IOQPZZOEVPZRBK-UHFFFAOYAR
Melting Points
-1.00	Alfa Aesar
0.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
0.00	EPISuite-ChemSpider
0.00	PHYSPROP

1-pentadecanol C15H32O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	45.83 °C	318.98 K
CSID	11891	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	228.414	H bond donors	1	ACD/LogP	6.72
Phase 25 °C	solid	Rotatable bonds	14	Predicted density	0.83 g/cm³
SMILES	OCCCCCCCCCCCCCCC
STD InChIKey	REIUXOLGHVXAEO-UHFFFAOYAZ
Melting Points
46.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
46.00	Alfa Aesar
45.50	PHYSPROP

1-pentadecene C15H30^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-3.60 °C	269.55 K
CSID	24142	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	210.3987	H bond donors	0	ACD/LogP	8.22
Phase 25 °C	liquid/gas	Rotatable bonds	12	Predicted density	0.78 g/cm³
SMILES	C=C\CCCCCCCCCCCCC
STD InChIKey	PJLHTVIBELQURV-UHFFFAOYAF
Melting Points
-4.00	Alfa Aesar
-4.00	American Petroleum Institute. Research Project 44; Selected ...
-2.80	PHYSPROP

1-pentanethiol C5H12S^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-75.90 °C	197.25 K
CSID	7776	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	104.2138	H bond donors	0	ACD/LogP	2.84
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.83 g/cm³
SMILES	SCCCCC
STD InChIKey	ZRKMQKLGEQPLNS-UHFFFAOYAZ
Melting Points
-76.00	Alfa Aesar
-76.00	American Petroleum Institute. Research Project 44; Selected ...
-75.70	PHYSPROP

1-pentanol C5H12O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-78.47 °C	194.67 K
CSID	6040	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	88.1482	H bond donors	1	ACD/LogP	1.41
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.81 g/cm³
SMILES	OCCCCC
STD InChIKey	AMQJEAYHLZJPGS-UHFFFAOYAF
Melting Points
-79.00	Alfa Aesar
-78.00	American Petroleum Institute. Research Project 44; Selected ...
-78.00	Oxford University MSDS
-78.90	PHYSPROP

1-pentene C5H10^{4, 28, 61, 64}

mp °C	source
Compound Data
Melting point	-164.33 °C	108.82 K
CSID	7713	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	70.1329	H bond donors	0	ACD/LogP	2.85
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.66 g/cm³
SMILES	CCCC=C
STD InChIKey	YWAKXRMUMFPDSH-UHFFFAOYAJ
Melting Points
-165.00	American Petroleum Institute. Research Project 44; Selected ...
-162.12	CRC Handbook of Chemistry and Physics
-165.00	Oxford University MSDS
-165.20	PHYSPROP
Values not used in calculating the average melting point
-138.00	Alfa Aesar¹
1. clearly out of range JCB

1-phenylcyclohexanol C12H16O^{3, 64}

mp °C	source
Compound Data
Melting point	61.75 °C	334.90 K
CSID	14582	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	176.2548	H bond donors	1	ACD/LogP	2.94
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.06 g/cm³
SMILES	OC2(c1ccccc1)CCCCC2
STD InChIKey	DTTDXHDYTWQDCS-UHFFFAOYAO
Melting Points
60.00	Alfa Aesar
63.50	PHYSPROP

1-piperidineethanol C7H15NO^{3, 64}

mp °C	source
Compound Data
Melting point	16.95 °C	290.10 K
CSID	17221	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	129.2001	H bond donors	1	ACD/LogP	1.06
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.97 g/cm³
SMILES	OCCN1CCCCC1
STD InChIKey	KZTWONRVIPPDKH-UHFFFAOYAQ
Melting Points
16.00	Alfa Aesar
17.90	PHYSPROP

1-propanethiol C3H8S^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-113.10 °C	160.05 K
CSID	7560	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	76.1606	H bond donors	0	ACD/LogP	1.78
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.83 g/cm³
SMILES	SCCC
STD InChIKey	SUVIGLJNEAMWEG-UHFFFAOYAT
Melting Points
-113.00	Alfa Aesar
-113.00	American Petroleum Institute. Research Project 44; Selected ...
-113.30	PHYSPROP

1-propanol C3H8O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-126.53 °C	146.62 K
CSID	1004	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	60.095	H bond donors	1	ACD/LogP	0.33
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.80 g/cm³
SMILES	CCCO
STD InChIKey	BDERNNFJNOPAEC-UHFFFAOYAO
Melting Points
-127.00	Alfa Aesar
-126.00	American Petroleum Institute. Research Project 44; Selected ...
-127.00	Oxford University MSDS
-126.10	PHYSPROP

1-tetradecanol C14H30O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	39.50 °C	312.65 K
CSID	7917	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	214.3874	H bond donors	1	ACD/LogP	6.19
Phase 25 °C	solid	Rotatable bonds	13	Predicted density	0.83 g/cm³
SMILES	OCCCCCCCCCCCCCC
STD InChIKey	HLZKNKRTKFSKGZ-UHFFFAOYAP
Melting Points
40.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
39.00	Alfa Aesar
39.50	PHYSPROP

1-tetradecene C14H28^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-12.50 °C	260.65 K
CSID	13622	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	196.3721	H bond donors	0	ACD/LogP	7.68
Phase 25 °C	liquid/gas	Rotatable bonds	11	Predicted density	0.77 g/cm³
SMILES	C=C\CCCCCCCCCCCC
STD InChIKey	HFDVRLIODXPAHB-UHFFFAOYAK
Melting Points
-12.00	Alfa Aesar
-13.00	American Petroleum Institute. Research Project 44; Selected ...
-13.00	Oxford University MSDS
-12.00	PHYSPROP

1-tridecanol C13H28O^{2, 64}

mp °C	source
Compound Data
Melting point	33.25 °C	306.40 K
CSID	7915	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	200.3608	H bond donors	1	ACD/LogP	5.66
Phase 25 °C	solid	Rotatable bonds	12	Predicted density	0.83 g/cm³
SMILES	OCCCCCCCCCCCCC
STD InChIKey	XFRVVPUIAFSTFO-UHFFFAOYAK
Melting Points
34.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
32.50	PHYSPROP

1,1-dichloroethane C2H4Cl2^{31, 64}

mp °C	source
Compound Data
Melting point	-96.95 °C	176.20 K
CSID	6125	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	98.9592	H bond donors	0	ACD/LogP	1.53
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.17 g/cm³
SMILES	ClC(Cl)C
STD InChIKey	SCYULBFZEHDVBN-UHFFFAOYAY
Melting Points
-97.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-96.90	PHYSPROP

1,1-dimethylallene C5H8^{3, 64}

mp °C	source
Compound Data
Melting point	-113.80 °C	159.35 K
CSID	11222	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	68.117	H bond donors	0	ACD/LogP	2.52
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.65 g/cm³
SMILES	C(=C)=C(\C)C
STD InChIKey	PAKGDPSCXSUALC-UHFFFAOYAM
Melting Points
-114.00	Alfa Aesar
-113.60	PHYSPROP

1,1-dimethylcyclohexane C8H16^{4, 64}

mp °C	source
Compound Data
Melting point	-33.15 °C	240.00 K
CSID	11062	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	112.2126	H bond donors	0	ACD/LogP	4.42
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.77 g/cm³
SMILES	CC1(C)CCCCC1
STD InChIKey	QEGNUYASOUJEHD-UHFFFAOYAZ
Melting Points
-33.00	American Petroleum Institute. Research Project 44; Selected ...
-33.30	PHYSPROP

1,1-dimethylcyclopentane C7H14^{4, 64}

mp °C	source
Compound Data
Melting point	-69.90 °C	203.25 K
CSID	14679	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	98.1861	H bond donors	0	ACD/LogP	3.85
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.77 g/cm³
SMILES	CC1(C)CCCC1
STD InChIKey	QWHNJUXXYKPLQM-UHFFFAOYAY
Melting Points
-70.00	American Petroleum Institute. Research Project 44; Selected ...
-69.80	PHYSPROP

1,1-diphenylethane C14H14^{4, 64, 70}

mp °C	source
Compound Data
Melting point	-17.95 °C	255.20 K
CSID	11424	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	182.261	H bond donors	0	ACD/LogP	4.55
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.98 g/cm³
SMILES	c1(ccccc1)C(c2ccccc2)C
STD InChIKey	BSZXAFXFTLXUFV-UHFFFAOYAI
Melting Points
-18.00	American Petroleum Institute. Research Project 44; Selected ...
-17.90	PHYSPROP
Values not used in calculating the average melting point
25.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)¹
1. value out of range of many other sources - EC

1,1-diphenylethylene C14H12^{3, 4, 64}

mp °C	source
Compound Data
Melting point	7.40 °C	280.55 K
CSID	10287	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	180.2451	H bond donors	0	ACD/LogP	3.80
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.99 g/cm³
SMILES	C=C(c1ccccc1)c2ccccc2
STD InChIKey	ZMYIIHDQURVDRB-UHFFFAOYAF
Melting Points
6.00	Alfa Aesar
8.00	American Petroleum Institute. Research Project 44; Selected ...
8.20	PHYSPROP

1,1-diphenylpropane C15H16^{4, 64}

mp °C	source
Compound Data
Melting point	13.65 °C	286.80 K
CSID	66369	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	196.2875	H bond donors	0	ACD/LogP	5.09
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.97 g/cm³
SMILES	c1ccccc1C(c2ccccc2)CC
STD InChIKey	BUZMJVBOGDBMGI-UHFFFAOYAC
Melting Points
14.00	American Petroleum Institute. Research Project 44; Selected ...
13.30	PHYSPROP

1,1,1-trichloroethane C2H3Cl3^{31, 61, 64}

mp °C	source
Compound Data
Melting point	-31.14 °C	242.01 K
CSID	6042	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	133.4042	H bond donors	0	ACD/LogP	2.10
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.39 g/cm³
SMILES	ClC(Cl)(Cl)C
STD InChIKey	UOCLXMDMGBRAIB-UHFFFAOYAP
Melting Points
-30.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-33.00	Oxford University MSDS
-30.41	PHYSPROP

1,1,1-trifluoroethane C2H3F3^{61, 64}

mp °C	source
Compound Data
Melting point	-111.15 °C	162.00 K
CSID	9484	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	84.0404	H bond donors	0	ACD/LogP	0.83
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.08 g/cm³
SMILES	FC(F)(F)C
STD InChIKey	UJPMYEOUBPIPHQ-UHFFFAOYAD
Melting Points
-111.00	Oxford University MSDS
-111.30	PHYSPROP

1,1,1,2-tetrachloroethane C2H2Cl4^{31, 61, 64}

mp °C	source
Compound Data
Melting point	-70.07 °C	203.08 K
CSID	11911	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	167.8493	H bond donors	0	ACD/LogP	2.48
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.57 g/cm³
SMILES	ClCC(Cl)(Cl)Cl
STD InChIKey	QVLAWKAXOMEXPM-UHFFFAOYAE
Melting Points
-70.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-70.00	Oxford University MSDS
-70.20	PHYSPROP

1,1,1,2,2-pentachloroethane C2HCl5^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-28.93 °C	244.22 K
CSID	6179	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	202.2943	H bond donors	0	ACD/LogP	3.20
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.70 g/cm³
SMILES	ClC(Cl)C(Cl)(Cl)Cl
STD InChIKey	BNIXVQGCZULYKV-UHFFFAOYAS
Melting Points
-29.00	Alfa Aesar
-29.00	Oxford University MSDS
-28.78	PHYSPROP

1,1,1,2,3,3,3-heptafluoropropane C3HF7^{61, 64}

mp °C	source
Compound Data
Melting point	-129.05 °C	144.10 K
CSID	61257	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	170.0289	H bond donors	0	ACD/LogP	1.61
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.46 g/cm³
SMILES	FC(F)(F)C(F)C(F)(F)F
STD InChIKey	YFMFNYKEUDLDTL-UHFFFAOYAL
Melting Points
-131.00	Oxford University MSDS
-127.10	PHYSPROP

1,1,1,3,3,3-hexafluoropropan-2-ol C3H2F6O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-3.33 °C	269.82 K
CSID	12941	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	168.0378	H bond donors	1	ACD/LogP	1.91
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.54 g/cm³
SMILES	FC(F)(F)C(O)C(F)(F)F
STD InChIKey	BYEAHWXPCBROCE-UHFFFAOYAH
Melting Points
-3.00	Alfa Aesar
-3.00	Oxford University MSDS
-4.00	PHYSPROP

1,1,1,3,3,3-hexafluoropropane C3H2F6^{61, 64}

mp °C	source
Compound Data
Melting point	-96.10 °C	177.05 K
CSID	12199	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	152.0384	H bond donors	0	ACD/LogP	1.14
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.37 g/cm³
SMILES	FC(F)(F)CC(F)(F)F
STD InChIKey	NSGXIBWMJZWTPY-UHFFFAOYAC
Melting Points
-98.00	Oxford University MSDS
-94.20	PHYSPROP

1,1,2-tribromoethane C2H3Br3^{31, 64}

mp °C	source
Compound Data
Melting point	-29.15 °C	244.00 K
CSID	59607	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	266.7572	H bond donors	0	ACD/LogP	2.83
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	2.63 g/cm³
SMILES	BrC(Br)CBr
STD InChIKey	QUMDOMSJJIFTCA-UHFFFAOYAQ
Melting Points
-29.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-29.30	PHYSPROP

1,1,2-trichloroethane C2H3Cl3^{31, 61, 64}

mp °C	source
Compound Data
Melting point	-36.20 °C	236.95 K
CSID	6326	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	133.4042	H bond donors	0	ACD/LogP	1.92
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.39 g/cm³
SMILES	C(C(Cl)Cl)Cl
STD InChIKey	UBOXGVDOUJQMTN-UHFFFAOYAA
Melting Points
-37.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-35.00	Oxford University MSDS
-36.60	PHYSPROP

1,1,2-trichloroethene C2HCl3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-84.90 °C	188.25 K
CSID	13837280	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	131.3883	H bond donors	0	ACD/LogP	2.26
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.47 g/cm³
SMILES	Cl\C=C(/Cl)Cl
STD InChIKey	XSTXAVWGXDQKEL-UHFFFAOYAI
Melting Points
-85.00	Alfa Aesar
-85.00	Oxford University MSDS
-84.70	PHYSPROP

1,1,2,2-tetrachloroethane C2H2Cl4^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-43.45 °C	229.70 K
CSID	6342	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	167.8493	H bond donors	0	ACD/LogP	2.17
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.56 g/cm³
SMILES	ClC(Cl)C(Cl)Cl
STD InChIKey	QPFMBZIOSGYJDE-UHFFFAOYAH
Melting Points
-43.00	Alfa Aesar
-44.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-43.00	Oxford University MSDS
-43.80	PHYSPROP

1,1'-methylenebis(4-isocyanatobenzene) C15H10N2O2^{61, 64}

mp °C	source
Compound Data
Melting point	37.60 °C	310.75 K
CSID	7289	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	250.2521	H bond donors	0	ACD/LogP	4.93
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.13 g/cm³
SMILES	O=C=N\c1ccc(cc1)Cc2ccc(\N=C=O)cc2
STD InChIKey	UPMLOUAZCHDJJD-UHFFFAOYAD
Melting Points
37.20	Oxford University MSDS
38.00	PHYSPROP

1,1',1''-(bromomethanetriyl)tribenzene C19H15Br^{3, 61, 64}

mp °C	source
Compound Data
Melting point	153.33 °C	426.48 K
CSID	11200	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	323.2264	H bond donors	0	ACD/LogP	6.51
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.31 g/cm³
SMILES	BrC(c1ccccc1)(c2ccccc2)c3ccccc3
STD InChIKey	NZHXEWZGTQSYJM-UHFFFAOYAC
Melting Points
154.00	Alfa Aesar
153.00	Oxford University MSDS
153.00	PHYSPROP

1,10-decanediol C10H22O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	73.00 °C	346.15 K
CSID	34095	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	174.2805	H bond donors	2	ACD/LogP	2.06
Phase 25 °C	solid	Rotatable bonds	11	Predicted density	0.92 g/cm³
SMILES	OCCCCCCCCCCO
STD InChIKey	FOTKYAAJKYLFFN-UHFFFAOYAW
Melting Points
73.00	Alfa Aesar
72.00	Oxford University MSDS
74.00	PHYSPROP

1,12-dibromododecane C12H24Br2^{3, 64}

mp °C	source
Compound Data
Melting point	40.50 °C	313.65 K
CSID	17720	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	328.127	H bond donors	0	ACD/LogP	6.85
Phase 25 °C	solid	Rotatable bonds	11	Predicted density	1.30 g/cm³
SMILES	BrCCCCCCCCCCCCBr
STD InChIKey	ZJJATABWMGVVRZ-UHFFFAOYAU
Melting Points
40.00	Alfa Aesar
41.00	PHYSPROP

1,12-dodecanediol C12H26O2^{3, 64}

mp °C	source
Compound Data
Melting point	82.15 °C	355.30 K
CSID	72056	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	202.3336	H bond donors	2	ACD/LogP	3.12
Phase 25 °C	solid	Rotatable bonds	13	Predicted density	0.91 g/cm³
SMILES	OCCCCCCCCCCCCO
STD InChIKey	GHLKSLMMWAKNBM-UHFFFAOYAY
Melting Points
83.00	Alfa Aesar
81.30	PHYSPROP

1,18-octadecanedicarboxylic acid C20H38O4^{3, 64}

mp °C	source
Compound Data
Melting point	126.25 °C	399.40 K
CSID	68030	H bond acceptors	4	Rule of 5 violations	1
Molecular weight	342.5133	H bond donors	2	ACD/LogP	7.17
Phase 25 °C	solid	Rotatable bonds	19	Predicted density	0.98 g/cm³
SMILES	O=C(O)CCCCCCCCCCCCCCCCCCC(=O)O
STD InChIKey	JJOJFIHJIRWASH-UHFFFAOYAR
Melting Points
127.00	Alfa Aesar
125.50	PHYSPROP

1,2-benzenedimethanol C8H10O2^{2, 3}

mp °C	source
Compound Data
Melting point	63.00 °C	336.15 K
CSID	62368	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	138.1638	H bond donors	2	ACD/LogP	0.02
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.18 g/cm³
SMILES	OCc1ccccc1CO
STD InChIKey	XMUZQOKACOLCSS-UHFFFAOYAW
Melting Points
64.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
62.00	Alfa Aesar

1,2-bis-(chloromethyl)xylene C8H8Cl2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	55.33 °C	328.48 K
CSID	21111896	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	175.0551	H bond donors	0	ACD/LogP	2.75
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	ClCc1ccccc1CCl
STD InChIKey	FMGGHNGKHRCJLL-UHFFFAOYAV
Melting Points
56.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
55.00	Alfa Aesar
55.00	PHYSPROP

1,2-bis(2-chloroethoxy)ethane C6H12Cl2O2^{3, 64}

mp °C	source
Compound Data
Melting point	-31.75 °C	241.40 K
CSID	7879	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	187.0643	H bond donors	0	ACD/LogP	0.83
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	1.15 g/cm³
SMILES	ClCCOCCOCCCl
STD InChIKey	AGYUOJIYYGGHKV-UHFFFAOYAM
Melting Points
-32.00	Alfa Aesar
-31.50	PHYSPROP

1,2-bis(bromomethyl)benzene C8H8Br2^{3, 64}

mp °C	source
Compound Data
Melting point	94.50 °C	367.65 K
CSID	60032	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	263.9571	H bond donors	0	ACD/LogP	3.70
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.78 g/cm³
SMILES	BrCc1ccccc1CBr
STD InChIKey	KGKAYWMGPDWLQZ-UHFFFAOYAZ
Melting Points
94.00	Alfa Aesar
95.00	PHYSPROP

1,2-cyclohexanedione C6H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	38.50 °C	311.65 K
CSID	12465	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	112.1265	H bond donors	0	ACD/LogP	0.11
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.13 g/cm³
SMILES	O=C1C(=O)CCCC1
STD InChIKey	OILAIQUEIWYQPH-UHFFFAOYAM
Melting Points
37.00	Alfa Aesar
40.00	PHYSPROP

1,2-diacetoxybenzene C10H10O4^{7, 64}

mp °C	source
Compound Data
Melting point	64.25 °C	337.40 K
CSID	11969	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	194.184	H bond donors	0	ACD/LogP	0.54
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.18 g/cm³
SMILES	O=C(Oc1ccccc1OC(=O)C)C
STD InChIKey	FBSAITBEAPNWJG-UHFFFAOYAE
Melting Points
64.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
64.50	PHYSPROP

1,2-dibenzoylethane C16H14O2^{3, 48}

mp °C	source
Compound Data
Melting point	145.00 °C	418.15 K
CSID	120096	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	238.2812	H bond donors	0	ACD/LogP	3.27
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.12 g/cm³
SMILES	O=C(c1ccccc1)CCC(=O)c2ccccc2
STD InChIKey	OSWWFLDIIGGSJV-UHFFFAOYAU
Melting Points
146.00	Alfa Aesar
144.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

1,2-dibromo-2,4-dicyanobutane C6H6Br2N2^{3, 64}

mp °C	source
Compound Data
Melting point	51.00 °C	324.15 K
CSID	55806	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	265.9332	H bond donors	0	ACD/LogP	1.71
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.89 g/cm³
SMILES	N#CCCC(Br)(C#N)CBr
STD InChIKey	DHVLDKHFGIVEIP-UHFFFAOYAK
Melting Points
50.00	Alfa Aesar
52.00	PHYSPROP

1,2-dibromobenzene C6H4Br2^{3, 31, 64}

mp °C	source
Compound Data
Melting point	6.37 °C	279.52 K
CSID	13875212	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	235.904	H bond donors	0	ACD/LogP	3.63
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.94 g/cm³
SMILES	Brc1ccccc1Br
STD InChIKey	WQONPSCCEXUXTQ-UHFFFAOYAQ
Melting Points
5.00	Alfa Aesar
7.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
7.10	PHYSPROP

1,2-dibromoethane C2H4Br2^{3, 31, 64}

mp °C	source
Compound Data
Melting point	9.97 °C	283.12 K
CSID	7551	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	187.8612	H bond donors	0	ACD/LogP	2.08
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	2.14 g/cm³
SMILES	BrCCBr
STD InChIKey	PAAZPARNPHGIKF-UHFFFAOYAZ
Melting Points
10.00	Alfa Aesar
10.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
9.90	PHYSPROP

1,2-dibromopropane C3H6Br2^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-55.16 °C	217.99 K
CSID	6305	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	201.8877	H bond donors	0	ACD/LogP	2.43
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.93 g/cm³
SMILES	BrC(C)CBr
STD InChIKey	XFNJYAKDBJUJAJ-UHFFFAOYAK
Melting Points
-55.00	Alfa Aesar
-55.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-55.49	PHYSPROP

1,2-dichloro-4-nitrobenzene C6H3Cl2NO2^{2, 3, 61, 64, 70}

mp °C	source
Compound Data
Melting point	41.00 °C	314.15 K
CSID	21106095	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	191.9995	H bond donors	0	ACD/LogP	3.16
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.53 g/cm³
SMILES	Clc1ccc(cc1Cl)[N+]([O-])=O
STD InChIKey	NTBYINQTYWZXLH-UHFFFAOYAQ
Melting Points
41.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
41.00	Alfa Aesar
39.00	Oxford University MSDS
43.00	PHYSPROP
41.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

1,2-dichlorobenzene C6H4Cl2^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-17.23 °C	255.92 K
CSID	13837988	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	147.002	H bond donors	0	ACD/LogP	3.44
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.30 g/cm³
SMILES	c1ccc(c(c1)Cl)Cl
STD InChIKey	RFFLAFLAYFXFSW-UHFFFAOYAE
Melting Points
-18.00	Alfa Aesar
-17.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-16.70	PHYSPROP

1,2-dichloroethane C2H4Cl2^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-35.50 °C	237.65 K
CSID	13837650	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	98.9592	H bond donors	0	ACD/LogP	1.41
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.17 g/cm³
SMILES	ClCCCl
STD InChIKey	WSLDOOZREJYCGB-UHFFFAOYAL
Melting Points
-35.00	Alfa Aesar
-36.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-35.50	PHYSPROP

1,2-diethoxybenzene C10H14O2^{3, 7, 64}

mp °C	source
Compound Data
Melting point	43.67 °C	316.82 K
CSID	67466	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	166.217	H bond donors	0	ACD/LogP	3.02
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	0.97 g/cm³
SMILES	O(c1ccccc1OCC)CC
STD InChIKey	QZYDOKBVZJLQCK-UHFFFAOYAU
Melting Points
44.00	Alfa Aesar
43.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
44.00	PHYSPROP

1,2-diethylbenzene C10H14^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-31.07 °C	242.08 K
CSID	8335	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	4.20
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.86 g/cm³
SMILES	c1cccc(c1CC)CC
STD InChIKey	KVNYFPKFSJIPBJ-UHFFFAOYAM
Melting Points
-31.00	Alfa Aesar
-31.00	American Petroleum Institute. Research Project 44; Selected ...
-31.20	PHYSPROP

1,2-diiodoethane C2H4I2^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	81.50 °C	354.65 K
CSID	11723	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	281.8621	H bond donors	0	ACD/LogP	2.56
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.84 g/cm³
SMILES	ICCI
STD InChIKey	GBBZLMLLFVFKJM-UHFFFAOYAR
Melting Points
82.00	Alfa Aesar
81.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
80.00	Oxford University MSDS
83.00	PHYSPROP

1,2-dimethoxy-4-nitrobenzene C8H9NO4^{2, 3, 64}

mp °C	source
Compound Data
Melting point	97.33 °C	370.48 K
CSID	62928	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	183.1614	H bond donors	0	ACD/LogP	2.16
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.23 g/cm³
SMILES	[O-][N+](=O)c1cc(OC)c(OC)cc1
STD InChIKey	YFWBUVZWCBFSQN-UHFFFAOYAI
Melting Points
97.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
97.00	Alfa Aesar
98.00	PHYSPROP

1,2-dimethyl-3-ethylbenzene C10H14^{4, 64}

mp °C	source
Compound Data
Melting point	-49.75 °C	223.40 K
CSID	13032	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	4.13
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.87 g/cm³
SMILES	c1(cccc(c1C)CC)C
STD InChIKey	QUBBAXISAHIDNM-UHFFFAOYAP
Melting Points
-50.00	American Petroleum Institute. Research Project 44; Selected ...
-49.50	PHYSPROP

1,2-dimethyl-4-ethylbenzene C10H14^{4, 64}

mp °C	source
Compound Data
Melting point	-66.95 °C	206.20 K
CSID	13040	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	4.13
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.87 g/cm³
SMILES	c1c(ccc(c1C)C)CC
STD InChIKey	SBUYFICWQNHBCM-UHFFFAOYAE
Melting Points
-67.00	American Petroleum Institute. Research Project 44; Selected ...
-66.90	PHYSPROP

1,2-dimethyl-4-nitrobenzene C8H9NO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	30.25 °C	303.40 K
CSID	7162	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	151.1626	H bond donors	0	ACD/LogP	2.87
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.13 g/cm³
SMILES	[O-][N+](=O)c1cc(c(cc1)C)C
STD InChIKey	HFZKOYWDLDYELC-UHFFFAOYAU
Melting Points
31.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
29.00	Alfa Aesar
30.50	Oxford University MSDS
30.50	PHYSPROP

1,2-dimethylbenzene C8H10^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-25.07 °C	248.08 K
CSID	6967	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	106.165	H bond donors	0	ACD/LogP	3.18
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.87 g/cm³
SMILES	Cc1ccccc1C
STD InChIKey	CTQNGGLPUBDAKN-UHFFFAOYAE
Melting Points
-25.00	Alfa Aesar
-25.00	American Petroleum Institute. Research Project 44; Selected ...
-25.20	PHYSPROP

1,2-dimethylcyclohexene C8H14^{4, 64}

mp °C	source
Compound Data
Melting point	-84.05 °C	189.10 K
CSID	14729	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	110.1968	H bond donors	0	ACD/LogP	4.08
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.81 g/cm³
SMILES	C1(=C(\C)CCCC1)\C
STD InChIKey	TXNWMICHNKMOBR-UHFFFAOYAI
Melting Points
-84.00	American Petroleum Institute. Research Project 44; Selected ...
-84.10	PHYSPROP

1,2-dimethylcyclopentene C7H12^{4, 64}

mp °C	source
Compound Data
Melting point	-90.20 °C	182.95 K
CSID	63026	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	96.1702	H bond donors	0	ACD/LogP	3.51
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.81 g/cm³
SMILES	C1(=C(\C)CCC1)\C
STD InChIKey	SZZWLAZADBEDQP-UHFFFAOYAX
Melting Points
-90.00	American Petroleum Institute. Research Project 44; Selected ...
-90.40	PHYSPROP

1,2-dinitrobenzene C6H4N2O4^{2, 64}

mp °C	source
Compound Data
Melting point	118.25 °C	391.40 K
CSID	10257	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	168.107	H bond donors	0	ACD/LogP	1.84
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.49 g/cm³
SMILES	O=[N+]([O-])c1ccccc1[N+]([O-])=O
STD InChIKey	IZUKQUVSCNEFMJ-UHFFFAOYAA
Melting Points
118.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
118.50	PHYSPROP

1,2-diphenoxyethane C14H14O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	96.00 °C	369.15 K
CSID	7427	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	214.2598	H bond donors	0	ACD/LogP	3.81
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.08 g/cm³
SMILES	O(c1ccccc1)CCOc2ccccc2
STD InChIKey	XCSGHNKDXGYELG-UHFFFAOYAH
Melting Points
95.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
95.00	Alfa Aesar
98.00	PHYSPROP

1,2-diphenylethane C14H14^{3, 4, 48, 64, 70}

mp °C	source
Compound Data
Melting point	52.50 °C	325.65 K
CSID	7364	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	182.261	H bond donors	0	ACD/LogP	4.61
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.00 g/cm³
SMILES	c1ccc(cc1)CCc2ccccc2
STD InChIKey	QWUWMCYKGHVNAV-UHFFFAOYAL
Melting Points
52.00	Alfa Aesar
51.00	American Petroleum Institute. Research Project 44; Selected ...
55.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
52.50	PHYSPROP
52.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

1,2-ethanedithiol C2H6S2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-41.07 °C	232.08 K
CSID	13865015	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	94.199	H bond donors	0	ACD/LogP	1.31
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.05 g/cm³
SMILES	SCCS
STD InChIKey	VYMPLPIFKRHAAC-UHFFFAOYAA
Melting Points
-41.00	Alfa Aesar
-41.00	Oxford University MSDS
-41.20	PHYSPROP

1,2,2,3-tetrabromopropane C3H4Br4^{31, 64}

mp °C	source
Compound Data
Melting point	10.75 °C	283.90 K
CSID	37466	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	359.6799	H bond donors	0	ACD/LogP	4.60
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	2.75 g/cm³
SMILES	BrC(Br)(CBr)CBr
STD InChIKey	SNLFZAHVOKOBOP-UHFFFAOYAP
Melting Points
11.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
10.50	PHYSPROP

1,2,3-triazole C2H3N3^{3, 61, 64, 72}

mp °C	source
Compound Data
Melting point	23.67 °C	296.82 K
CSID	60839	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	69.0653	H bond donors	1	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.27 g/cm³
SMILES	c1cnn[nH]1
STD InChIKey	QWENRTYMTSOGBR-UHFFFAOYAF
Melting Points
24.00	Alfa Aesar
23.00	PHYSPROP
24.00	Sigma-Aldrich
Values not used in calculating the average melting point
167.00	Oxford University MSDS¹
1. clearly out of range JCB

1,2,3-tribromopropane C3H5Br3^{3, 31, 64}

mp °C	source
Compound Data
Melting point	16.63 °C	289.78 K
CSID	7007	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	280.7838	H bond donors	0	ACD/LogP	3.31
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	2.38 g/cm³
SMILES	BrC(CBr)CBr
STD InChIKey	FHCLGDLYRUPKAM-UHFFFAOYAE
Melting Points
17.00	Alfa Aesar
16.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
16.90	PHYSPROP

1,2,3-trichloro-4-nitrobenzene C6H2Cl3NO2^{3, 64, 70}

mp °C	source
Compound Data
Melting point	55.50 °C	328.65 K
CSID	26691	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	226.4446	H bond donors	0	ACD/LogP	3.44
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.65 g/cm³
SMILES	Clc1ccc([N+]([O-])=O)c(Cl)c1Cl
STD InChIKey	BGKIECJVXXHLDP-UHFFFAOYAO
Melting Points
55.00	Alfa Aesar
55.50	PHYSPROP
56.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

1,2,3-trichloro-5-nitrobenzene C6H2Cl3NO2^{3, 64}

mp °C	source
Compound Data
Melting point	71.25 °C	344.40 K
CSID	79719	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	226.4446	H bond donors	0	ACD/LogP	3.74
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.65 g/cm³
SMILES	Clc1cc([N+]([O-])=O)cc(Cl)c1Cl
STD InChIKey	HHLCSFGOTLUREE-UHFFFAOYAS
Melting Points
70.00	Alfa Aesar
72.50	PHYSPROP

1,2,3-trichlorobenzene C6H3Cl3^{2, 3, 44, 64, 70}

mp °C	source
Compound Data
Melting point	53.62 °C	326.77 K
CSID	13864445	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	181.447	H bond donors	0	ACD/LogP	3.77
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.45 g/cm³
SMILES	Clc1cccc(Cl)c1Cl
STD InChIKey	RELMFMZEBKVZJC-UHFFFAOYAX
Melting Points
55.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
54.00	Alfa Aesar
52.60	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
53.50	PHYSPROP
53.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

1,2,3-trichloropropane C3H5Cl3^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-14.57 °C	258.58 K
CSID	7013	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	147.4308	H bond donors	0	ACD/LogP	1.96
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.31 g/cm³
SMILES	ClCC(Cl)CCl
STD InChIKey	CFXQEHVMCRXUSD-UHFFFAOYAC
Melting Points
-14.00	Alfa Aesar
-15.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-14.70	PHYSPROP

1,2,3-trimethoxybenzene C9H12O3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	45.83 °C	318.98 K
CSID	21111804	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	168.1898	H bond donors	0	ACD/LogP	1.66
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.04 g/cm³
SMILES	COc1c(cccc1OC)OC
STD InChIKey	CRUILBNAQILVHZ-UHFFFAOYAP
Melting Points
45.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
44.00	Alfa Aesar
48.50	PHYSPROP

1,2,3-trimethylbenzene C9H12^{2, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-25.10 °C	248.05 K
CSID	10236	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	120.1916	H bond donors	0	ACD/LogP	3.60
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.87 g/cm³
SMILES	c1(cccc(c1C)C)C
STD InChIKey	FYGHSUNMUKGBRK-UHFFFAOYAK
Melting Points
-25.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-25.00	American Petroleum Institute. Research Project 44; Selected ...
-25.00	Oxford University MSDS
-25.40	PHYSPROP

1,2,3-triphenylguanidine C19H17N3^{3, 64}

mp °C	source
Compound Data
Melting point	145.25 °C	418.40 K
CSID	7258	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	287.3584	H bond donors	2	ACD/LogP	4.94
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.07 g/cm³
SMILES	N(=C(/Nc1ccccc1)Nc2ccccc2)\c3ccccc3
STD InChIKey	FUPAJKKAHDLPAZ-UHFFFAOYAR
Melting Points
144.00	Alfa Aesar
146.50	PHYSPROP

1,2,3,4-tetrachlorobenzene C6H2Cl4^{2, 64}

mp °C	source
Compound Data
Melting point	47.25 °C	320.40 K
CSID	21106540	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	215.8921	H bond donors	0	ACD/LogP	4.17
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.57 g/cm³
SMILES	Clc1ccc(Cl)c(Cl)c1Cl
STD InChIKey	GBDZXPJXOMHESU-UHFFFAOYAT
Melting Points
47.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
47.50	PHYSPROP

1,2,3,4-tetramethylbenzene C10H14^{4, 64}

mp °C	source
Compound Data
Melting point	-6.10 °C	267.05 K
CSID	9844	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	4.06
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.87 g/cm³
SMILES	c1(ccc(c(c1C)C)C)C
STD InChIKey	UOHMMEJUHBCKEE-UHFFFAOYAP
Melting Points
-6.00	American Petroleum Institute. Research Project 44; Selected ...
-6.20	PHYSPROP

1,2,3,4,5-pentachloro-6-nitrobenzene C6Cl5NO2^{61, 64}

mp °C	source
Compound Data
Melting point	142.75 °C	415.90 K
CSID	6464	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	295.3347	H bond donors	0	ACD/LogP	4.16
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.83 g/cm³
SMILES	Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)[N+]([O-])=O
STD InChIKey	LKPLKUMXSAEKID-UHFFFAOYAW
Melting Points
141.50	Oxford University MSDS
144.00	PHYSPROP

1,2,3,4,5-pentafluorobenzene C6HF5^{61, 64}

mp °C	source
Compound Data
Melting point	-47.65 °C	225.50 K
CSID	13866746	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	168.0642	H bond donors	0	ACD/LogP	2.40
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.52 g/cm³
SMILES	Fc1cc(F)c(F)c(F)c1F
STD InChIKey	WACNXHCZHTVBJM-UHFFFAOYAM
Melting Points
-48.00	Oxford University MSDS
-47.30	PHYSPROP

1,2,3,5-tetrachlorobenzene C6H2Cl4^{2, 64, 70}

mp °C	source
Compound Data
Melting point	54.17 °C	327.32 K
CSID	21106571	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	215.8921	H bond donors	0	ACD/LogP	4.31
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.57 g/cm³
SMILES	Clc1cc(Cl)c(Cl)c(Cl)c1
STD InChIKey	QZYNWJQFTJXIRN-UHFFFAOYAM
Melting Points
53.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
54.50	PHYSPROP
55.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

1,2,3,5-tetramethylbenzene C10H14^{4, 64}

mp °C	source
Compound Data
Melting point	-23.85 °C	249.30 K
CSID	10245	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	4.06
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.87 g/cm³
SMILES	c1(cc(cc(c1C)C)C)C
STD InChIKey	BFIMMTCNYPIMRN-UHFFFAOYAG
Melting Points
-24.00	American Petroleum Institute. Research Project 44; Selected ...
-23.70	PHYSPROP

1,2,4-benzenetricarboxylic anhydride C9H4O5^{3, 64}

mp °C	source
Compound Data
Melting point	164.50 °C	437.65 K
CSID	10618	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	192.1251	H bond donors	1	ACD/LogP	1.28
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.67 g/cm³
SMILES	O=C(O)c1ccc2C(=O)OC(=O)c2c1
STD InChIKey	SRPWOOOHEPICQU-UHFFFAOYAL
Melting Points
167.00	Alfa Aesar
162.00	PHYSPROP

1,2,4-tribromobenzene C6H3Br3^{2, 3, 64, 70}

mp °C	source
Compound Data
Melting point	43.12 °C	316.27 K
CSID	11507	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	314.8	H bond donors	0	ACD/LogP	4.38
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	2.28 g/cm³
SMILES	Brc1cc(Br)c(Br)cc1
STD InChIKey	FWAJPSIPOULHHH-UHFFFAOYAX
Melting Points
43.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
42.00	Alfa Aesar
44.50	PHYSPROP
43.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

1,2,4-trimethylbenzene C9H12^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-43.90 °C	229.25 K
CSID	6977	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	120.1916	H bond donors	0	ACD/LogP	3.60
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.87 g/cm³
SMILES	c1c(ccc(c1C)C)C
STD InChIKey	GWHJZXXIDMPWGX-UHFFFAOYAF
Melting Points
-44.00	Alfa Aesar
-44.00	American Petroleum Institute. Research Project 44; Selected ...
-43.80	Oxford University MSDS
-43.80	PHYSPROP

1,2,4,5-tetrabromobenzene C6H2Br4^{3, 64, 70}

mp °C	source
Compound Data
Melting point	180.67 °C	453.82 K
CSID	11974	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	393.6961	H bond donors	0	ACD/LogP	5.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	2.55 g/cm³
SMILES	Brc1c(Br)cc(Br)c(Br)c1
STD InChIKey	QCKHVNQHBOGZER-UHFFFAOYAI
Melting Points
178.00	Alfa Aesar
182.00	PHYSPROP
182.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

1,2,4,5-tetrachlorobenzene C6H2Cl4^{2, 3, 61, 64, 70, 70}

mp °C	source
Compound Data
Melting point	139.42 °C	412.57 K
CSID	21106163	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	215.8921	H bond donors	0	ACD/LogP	4.70
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.57 g/cm³
SMILES	c1c(c(cc(c1Cl)Cl)Cl)Cl
STD InChIKey	JHBKHLUZVFWLAG-UHFFFAOYAS
Melting Points
140.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
140.00	Alfa Aesar
139.00	Oxford University MSDS
139.50	PHYSPROP
139.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
139.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

1,2,4,5-tetrafluorobenzene C6H2F4^{3, 64}

mp °C	source
Compound Data
Melting point	4.25 °C	277.40 K
CSID	21108549	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	150.0737	H bond donors	0	ACD/LogP	2.46
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.41 g/cm³
SMILES	Fc1c(F)cc(F)c(F)c1
STD InChIKey	SDXUIOOHCIQXRP-UHFFFAOYAJ
Melting Points
4.00	Alfa Aesar
4.50	PHYSPROP

1,2,4,5-tetraisopropylbenzene C18H30^{7, 64}

mp °C	source
Compound Data
Melting point	118.70 °C	391.85 K
CSID	62663	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	246.4308	H bond donors	0	ACD/LogP	7.57
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	0.85 g/cm³
SMILES	c1c(c(cc(c1C(C)C)C(C)C)C(C)C)C(C)C
STD InChIKey	ROXLYQQDLJJEBE-UHFFFAOYAD
Melting Points
119.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
118.40	PHYSPROP

1,2,4,5-tetramethylbenzene C10H14^{2, 3, 64}

mp °C	source
Compound Data
Melting point	79.43 °C	352.58 K
CSID	6999	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	4.06
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	0.87 g/cm³
SMILES	c1c(c(cc(c1C)C)C)C
STD InChIKey	SQNZJJAZBFDUTD-UHFFFAOYAJ
Melting Points
80.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
79.00	Alfa Aesar
79.30	PHYSPROP

1,3-benzenediacetonitrile C10H8N2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	33.50 °C	306.65 K
CSID	62583	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	156.1839	H bond donors	0	ACD/LogP	0.68
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.10 g/cm³
SMILES	N#CCc1cccc(c1)CC#N
STD InChIKey	GRPFZJNUYXIVSL-UHFFFAOYAK
Melting Points
33.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
34.00	Alfa Aesar
33.50	PHYSPROP

1,3-benzenedimethanol C8H10O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	57.67 °C	330.82 K
CSID	62582	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	138.1638	H bond donors	2	ACD/LogP	-0.15
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.18 g/cm³
SMILES	OCc1cccc(c1)CO
STD InChIKey	YWMLORGQOFONNT-UHFFFAOYAD
Melting Points
58.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
58.00	Alfa Aesar
57.00	PHYSPROP

1,3-benzenedimethanol C8H8Br2^{3, 64}

mp °C	source
Compound Data
Melting point	76.00 °C	349.15 K
CSID	62581	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	263.9571	H bond donors	0	ACD/LogP	3.62
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.78 g/cm³
SMILES	BrCc1cccc(c1)CBr
STD InChIKey	OXHOPZLBSSTTBU-UHFFFAOYAU
Melting Points
75.00	Alfa Aesar
77.00	PHYSPROP

1,3-benzothiazole-2-thiol C7H5NS2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	180.00 °C	453.15 K
CSID	608157	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	167.2513	H bond donors	1	ACD/LogP	2.38
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.46 g/cm³
SMILES	S=C2Sc1ccccc1N2
STD InChIKey	YXIWHUQXZSMYRE-UHFFFAOYAK
Melting Points
180.00	Alfa Aesar
179.00	Oxford University MSDS
181.00	PHYSPROP

1,3-bis(4-piperidinyl)propane C13H26N2^{3, 64}

mp °C	source
Compound Data
Melting point	66.55 °C	339.70 K
CSID	77230	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	210.3589	H bond donors	2	ACD/LogP	2.62
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	0.89 g/cm³
SMILES	N2CCC(CCCC1CCNCC1)CC2
STD InChIKey	OXEZLYIDQPBCBB-UHFFFAOYAP
Melting Points
66.00	Alfa Aesar
67.10	PHYSPROP

1,3-bis(chlormethyl)benzene C8H8Cl2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	35.07 °C	308.22 K
CSID	21168838	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	175.0551	H bond donors	0	ACD/LogP	2.76
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	ClCc1cccc(CCl)c1
STD InChIKey	GRJWOKACBGZOKT-UHFFFAOYAO
Melting Points
36.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
35.00	Alfa Aesar
34.20	PHYSPROP

1,3-bis(diphenylphosphino)propane C27H26P2^{3, 48}

mp °C	source
Compound Data
Melting point	60.50 °C	333.65 K
CSID	73276	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	412.4429	H bond donors	0	ACD/LogP	6.98
Phase 25 °C	solid	Rotatable bonds	8	Predicted density	0.00 g/cm³
SMILES	c1ccc(cc1)P(CCCP(c2ccccc2)c3ccccc3)c4ccccc4
STD InChIKey	LVEYOSJUKRVCCF-UHFFFAOYAP
Melting Points
61.00	Alfa Aesar
60.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

1,3-cyclohexanedione C6H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	104.25 °C	377.40 K
CSID	10004	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	112.1265	H bond donors	0	ACD/LogP	-0.89
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.13 g/cm³
SMILES	O=C1CCCC(=O)C1
STD InChIKey	HJSLFCCWAKVHIW-UHFFFAOYAR
Melting Points
103.00	Alfa Aesar
105.50	PHYSPROP

1,3-diacetylbenzene C10H10O2^{2, 3, 48, 64}

mp °C	source
Compound Data
Melting point	34.00 °C	307.15 K
CSID	21733	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	162.1852	H bond donors	0	ACD/LogP	1.43
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.06 g/cm³
SMILES	O=C(c1cccc(C(=O)C)c1)C
STD InChIKey	VCHOFVSNWYPAEF-UHFFFAOYAS
Melting Points
36.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
36.00	Alfa Aesar
32.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
32.00	PHYSPROP

1,3-diaminobenzene C6H8N2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	63.83 °C	336.98 K
CSID	13836283	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	108.1411	H bond donors	4	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.15 g/cm³
SMILES	Nc1cccc(N)c1
STD InChIKey	WZCQRUWWHSTZEM-UHFFFAOYAM
Melting Points
65.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
63.00	Alfa Aesar
63.50	PHYSPROP

1,3-dibenzoyloxybenzene C20H14O4^{3, 41, 64}

mp °C	source
Compound Data
Melting point	117.00 °C	390.15 K
CSID	60108	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	318.3228	H bond donors	0	ACD/LogP	4.96
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.24 g/cm³
SMILES	O=C(Oc2cccc(OC(=O)c1ccccc1)c2)c3ccccc3
STD InChIKey	SUQGLJRNDJRARS-UHFFFAOYAL
Melting Points
118.00	Alfa Aesar
116.00	GlobalChems
Values not used in calculating the average melting point
-90.00	PHYSPROP¹
1. clearly out of range JCB

1,3-dibromopropane C3H6Br2^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-34.05 °C	239.10 K
CSID	7710	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	201.8877	H bond donors	0	ACD/LogP	2.56
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.93 g/cm³
SMILES	BrCCCBr
STD InChIKey	VEFLKXRACNJHOV-UHFFFAOYAK
Melting Points
-34.00	Alfa Aesar
-34.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-34.00	Oxford University MSDS
-34.20	PHYSPROP

1,3-dichloro-5-iodobenzene C6H3Cl2I^{2, 3}

mp °C	source
Compound Data
Melting point	56.50 °C	329.65 K
CSID	68896	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	272.8985	H bond donors	0	ACD/LogP	3.54
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	2.02 g/cm³
SMILES	Ic1cc(Cl)cc(Cl)c1
STD InChIKey	AATPRMRVLQZEHB-UHFFFAOYAC
Melting Points
56.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
57.00	Alfa Aesar

1,3-dichloro-5-nitrobenzene C6H3Cl2NO2^{3, 64}

mp °C	source
Compound Data
Melting point	64.70 °C	337.85 K
CSID	11567	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	191.9995	H bond donors	0	ACD/LogP	3.34
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.53 g/cm³
SMILES	Clc1cc([N+]([O-])=O)cc(Cl)c1
STD InChIKey	RNABGKOKSBUFHW-UHFFFAOYAF
Melting Points
64.00	Alfa Aesar
65.40	PHYSPROP

1,3-dichloro-5,5-dimethylhydantoin C5H6Cl2N2O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	133.00 °C	406.15 K
CSID	8057	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	197.0193	H bond donors	0	ACD/LogP	1.35
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.58 g/cm³
SMILES	O=C1N(Cl)C(=O)N(Cl)C1(C)C
STD InChIKey	KEQGZUUPPQEDPF-UHFFFAOYAB
Melting Points
132.00	Alfa Aesar
135.00	Oxford University MSDS
132.00	PHYSPROP

1,3-dichloroacetone C3H4Cl2O^{3, 64}

mp °C	source
Compound Data
Melting point	44.50 °C	317.65 K
CSID	21106513	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	126.9693	H bond donors	0	ACD/LogP	1.29
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.30 g/cm³
SMILES	ClCC(=O)CCl
STD InChIKey	SUNMBRGCANLOEG-UHFFFAOYAE
Melting Points
44.00	Alfa Aesar
45.00	PHYSPROP

1,3-dichlorobenzene C6H4Cl2^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-24.90 °C	248.25 K
CSID	13857694	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	147.002	H bond donors	0	ACD/LogP	3.42
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.30 g/cm³
SMILES	Clc1cccc(Cl)c1
STD InChIKey	ZPQOPVIELGIULI-UHFFFAOYAZ
Melting Points
-25.00	Alfa Aesar
-25.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-24.80	Oxford University MSDS
-24.80	PHYSPROP

1,3-dichloropropane C3H6Cl2^{31, 64}

mp °C	source
Compound Data
Melting point	-99.75 °C	173.40 K
CSID	8543	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	112.9857	H bond donors	0	ACD/LogP	2.00
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.12 g/cm³
SMILES	ClCCCCl
STD InChIKey	YHRUOJUYPBUZOS-UHFFFAOYAZ
Melting Points
-100.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-99.50	PHYSPROP

1,3-dicyanobenzene C8H4N2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	161.33 °C	434.48 K
CSID	11773	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	128.1308	H bond donors	0	ACD/LogP	0.82
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.16 g/cm³
SMILES	N#Cc1cccc(C#N)c1
STD InChIKey	LAQPNDIUHRHNCV-UHFFFAOYAQ
Melting Points
161.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
161.00	Alfa Aesar
162.00	PHYSPROP

1,3-diethoxybenzene C10H14O2^{3, 64}

mp °C	source
Compound Data
Melting point	11.70 °C	284.85 K
CSID	67462	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	166.217	H bond donors	0	ACD/LogP	2.99
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.97 g/cm³
SMILES	O(c1cccc(OCC)c1)CC
STD InChIKey	MKGFYMKFBCWNCP-UHFFFAOYAG
Melting Points
11.00	Alfa Aesar
12.40	PHYSPROP

1,3-diethyl-5-methylbenzene C11H16^{4, 64}

mp °C	source
Compound Data
Melting point	-74.05 °C	199.10 K
CSID	15468	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	148.2447	H bond donors	0	ACD/LogP	4.66
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.86 g/cm³
SMILES	c1c(cc(cc1CC)CC)C
STD InChIKey	HILAULICMJUOLK-UHFFFAOYAE
Melting Points
-74.00	American Petroleum Institute. Research Project 44; Selected ...
-74.10	PHYSPROP

1,3-diethylbenzene C10H14^{4, 64}

mp °C	source
Compound Data
Melting point	-83.95 °C	189.20 K
CSID	8531	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	4.20
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.86 g/cm³
SMILES	c1ccc(cc1CC)CC
STD InChIKey	AFZZYIJIWUTJFO-UHFFFAOYAI
Melting Points
-84.00	American Petroleum Institute. Research Project 44; Selected ...
-83.90	PHYSPROP

1,3-diiodobenzene C6H4I2^{3, 7, 64}

mp °C	source
Compound Data
Melting point	37.80 °C	310.95 K
CSID	21168837	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	329.9049	H bond donors	0	ACD/LogP	3.83
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	2.47 g/cm³
SMILES	Ic1cccc(I)c1
STD InChIKey	SFPQFQUXAJOWNF-UHFFFAOYAA
Melting Points
36.00	Alfa Aesar
37.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
40.40	PHYSPROP

1,3-diisocyanatobenzene C8H4N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	49.00 °C	322.15 K
CSID	29002	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	160.1296	H bond donors	0	ACD/LogP	3.01
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	O=C=N/c1cccc(\N=C=O)c1
STD InChIKey	VGHSXKTVMPXHNG-UHFFFAOYAI
Melting Points
48.00	Alfa Aesar
50.00	PHYSPROP

1,3-diisopropylbenzene C12H18^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-63.03 °C	210.12 K
CSID	7170	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	162.2713	H bond donors	0	ACD/LogP	4.90
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.85 g/cm³
SMILES	c1ccc(cc1C(C)C)C(C)C
STD InChIKey	UNEATYXSUBPPKP-UHFFFAOYAQ
Melting Points
-63.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-63.00	Alfa Aesar
-63.10	PHYSPROP

1,3-dimethyl-2-ethylbenzene C10H14^{4, 64}

mp °C	source
Compound Data
Melting point	-16.10 °C	257.05 K
CSID	16887	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	4.13
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.87 g/cm³
SMILES	c1(cccc(c1CC)C)C
STD InChIKey	CHIKRULMSSADAF-UHFFFAOYAK
Melting Points
-16.00	American Petroleum Institute. Research Project 44; Selected ...
-16.20	PHYSPROP

1,3-dimethyl-2-imidazolidinone C5H10N2O^{3, 64}

mp °C	source
Compound Data
Melting point	8.10 °C	281.25 K
CSID	6409	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	114.1457	H bond donors	0	ACD/LogP	0.55
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.06 g/cm³
SMILES	CN1CCN(C1=O)C
STD InChIKey	CYSGHNMQYZDMIA-UHFFFAOYAB
Melting Points
8.00	Alfa Aesar
8.20	PHYSPROP

1,3-dimethyl-2-nitrobenzene C8H9NO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	15.25 °C	288.40 K
CSID	6420	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	151.1626	H bond donors	0	ACD/LogP	2.87
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.13 g/cm³
SMILES	O=[N+]([O-])c1c(cccc1C)C
STD InChIKey	HDFQKJQEWGVKCQ-UHFFFAOYAQ
Melting Points
16.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
15.00	Alfa Aesar
15.00	Oxford University MSDS
15.00	PHYSPROP

1,3-dimethyl-4-ethylbenzene C10H14^{4, 64}

mp °C	source
Compound Data
Melting point	-62.95 °C	210.20 K
CSID	12829	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	4.13
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.87 g/cm³
SMILES	c1cc(cc(c1CC)C)C
STD InChIKey	MEMBJMDZWKVOTB-UHFFFAOYAK
Melting Points
-63.00	American Petroleum Institute. Research Project 44; Selected ...
-62.90	PHYSPROP

1,3-dimethylbenzene C8H10^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-47.60 °C	225.55 K
CSID	7641	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	106.165	H bond donors	0	ACD/LogP	3.27
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.87 g/cm³
SMILES	Cc1cccc(c1)C
STD InChIKey	IVSZLXZYQVIEFR-UHFFFAOYAX
Melting Points
-47.00	Alfa Aesar
-48.00	American Petroleum Institute. Research Project 44; Selected ...
-47.80	PHYSPROP

1,3-dimethyluracil C6H8N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	120.50 °C	393.65 K
CSID	63310	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	140.1399	H bond donors	0	ACD/LogP	0.40
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.22 g/cm³
SMILES	O=C1N(C(=O)\C=C/N1C)C
STD InChIKey	JSDBKAHWADVXFU-UHFFFAOYAJ
Melting Points
121.00	Alfa Aesar
120.00	PHYSPROP

1,3-dinitrobenzene C6H4N2O4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	89.25 °C	362.40 K
CSID	7172	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	168.11	H bond donors	0	ACD/LogP	1.62
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.49 g/cm³
SMILES	c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
STD InChIKey	WDCYWAQPCXBPJA-UHFFFAOYAZ
Melting Points
89.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
89.00	Alfa Aesar
89.00	Oxford University MSDS
90.00	PHYSPROP

1,3-dinitronaphthalene C10H6N2O4^{61, 64}

mp °C	source
Compound Data
Melting point	147.50 °C	420.65 K
CSID	11325	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	218.1656	H bond donors	0	ACD/LogP	2.77
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.48 g/cm³
SMILES	c1ccc2c(c1)cc(cc2N(=O)=O)N(=O)=O
STD InChIKey	ULALSFRIGPMWRS-UHFFFAOYAZ
Melting Points
147.00	Oxford University MSDS
148.00	PHYSPROP

1,3-dioxane C4H8O2^{61, 64}

mp °C	source
Compound Data
Melting point	-43.50 °C	229.65 K
CSID	10018	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	88.1051	H bond donors	0	ACD/LogP	-0.44
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.99 g/cm³
SMILES	O1CCCOC1
STD InChIKey	VDFVNEFVBPFDSB-UHFFFAOYAD
Melting Points
-42.00	Oxford University MSDS
-45.00	PHYSPROP

1,3-diphenoxy-2-propanol C15H16O3^{3, 64}

mp °C	source
Compound Data
Melting point	81.75 °C	354.90 K
CSID	11641	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	244.2857	H bond donors	1	ACD/LogP	3.07
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.15 g/cm³
SMILES	O(c1ccccc1)CC(O)COc2ccccc2
STD InChIKey	NKCVHIPHZCIEFC-UHFFFAOYAO
Melting Points
82.00	Alfa Aesar
81.50	PHYSPROP

1,3-diphenylacetone C15H14O^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	33.50 °C	306.65 K
CSID	21105887	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	210.2711	H bond donors	0	ACD/LogP	2.99
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.07 g/cm³
SMILES	O=C(Cc1ccccc1)Cc2ccccc2
STD InChIKey	YFKBXYGUSOXJGS-UHFFFAOYAS
Melting Points
33.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
34.00	Alfa Aesar
32.00	Oxford University MSDS
35.00	PHYSPROP

1,3-diphenylguanidine C13H13N3^{3, 64}

mp °C	source
Compound Data
Melting point	149.50 °C	422.65 K
CSID	7313	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	211.2624	H bond donors	3	ACD/LogP	2.85
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.10 g/cm³
SMILES	N(=C(/Nc1ccccc1)N)\c2ccccc2
STD InChIKey	OWRCNXZUPFZXOS-UHFFFAOYAB
Melting Points
149.00	Alfa Aesar
150.00	PHYSPROP

1,3-diphenylthiourea C13H12N2S^{3, 61, 64}

mp °C	source
Compound Data
Melting point	153.50 °C	426.65 K
CSID	610932	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	228.3128	H bond donors	2	ACD/LogP	2.34
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.28 g/cm³
SMILES	S=C(Nc1ccccc1)Nc2ccccc2
STD InChIKey	FCSHMCFRCYZTRQ-UHFFFAOYAC
Melting Points
152.00	Alfa Aesar
154.00	Oxford University MSDS
154.50	PHYSPROP

1,3-propanediol C3H8O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-26.57 °C	246.58 K
CSID	13839553	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	76.0944	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.04 g/cm³
SMILES	C(CO)CO
STD InChIKey	YPFDHNVEDLHUCE-UHFFFAOYAS
Melting Points
-27.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-26.00	Alfa Aesar
-26.70	PHYSPROP

1,3-thiazolidine-4-carboxylic acid C4H7NO2S^{61, 64}

mp °C	source
Compound Data
Melting point	195.75 °C	468.90 K
CSID	9546	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	133.1689	H bond donors	2	ACD/LogP	-0.39
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.38 g/cm³
SMILES	O=C(O)C1NCSC1
STD InChIKey	DZLNHFMRPBPULJ-UHFFFAOYAN
Melting Points
195.00	Oxford University MSDS
196.50	PHYSPROP

1,3,5-benzenetricarbonyl chloride C9H3Cl3O3^{3, 64}

mp °C	source
Compound Data
Melting point	36.15 °C	309.30 K
CSID	70514	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	265.4773	H bond donors	0	ACD/LogP	3.02
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.57 g/cm³
SMILES	O=C(Cl)c1cc(cc(C(Cl)=O)c1)C(Cl)=O
STD InChIKey	UWCPYKQBIPYOLX-UHFFFAOYAM
Melting Points
36.00	Alfa Aesar
36.30	PHYSPROP

1,3,5-tribromobenzene C6H3Br3^{2, 3, 64, 70}

mp °C	source
Compound Data
Melting point	123.45 °C	396.60 K
CSID	11776	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	314.8	H bond donors	0	ACD/LogP	4.39
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	2.28 g/cm³
SMILES	Brc1cc(Br)cc(Br)c1
STD InChIKey	YWDUZLFWHVQCHY-UHFFFAOYAU
Melting Points
124.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
123.00	Alfa Aesar
122.80	PHYSPROP
124.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

1,3,5-trichloro-2-nitrobenzene C6H2Cl3NO2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	71.67 °C	344.82 K
CSID	27183	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	226.4446	H bond donors	0	ACD/LogP	3.41
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.65 g/cm³
SMILES	O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl
STD InChIKey	AEBJDOTVYMITIA-UHFFFAOYAF
Melting Points
71.00	Alfa Aesar
72.00	Oxford University MSDS
72.00	PHYSPROP

1,3,5-trichlorobenzene C6H3Cl3^{2, 3, 44, 64, 70}

mp °C	source
Compound Data
Melting point	64.18 °C	337.33 K
CSID	7662	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	181.447	H bond donors	0	ACD/LogP	4.04
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.45 g/cm³
SMILES	Clc1cc(Cl)cc(Cl)c1
STD InChIKey	XKEFYDZQGKAQCN-UHFFFAOYAQ
Melting Points
65.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
64.00	Alfa Aesar
63.40	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
63.50	PHYSPROP
65.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

1,3,5-trifluoro-2-nitrobenzene C6H2F3NO2^{3, 64}

mp °C	source
Compound Data
Melting point	3.75 °C	276.90 K
CSID	60889	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	177.0808	H bond donors	0	ACD/LogP	1.40
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.55 g/cm³
SMILES	O=[N+]([O-])c1c(F)cc(F)cc1F
STD InChIKey	PWRFDGYYJWQIAB-UHFFFAOYAT
Melting Points
4.00	Alfa Aesar
3.50	PHYSPROP

1,3,5-trifluorobenzene C6H3F3^{3, 64}

mp °C	source
Compound Data
Melting point	-5.75 °C	267.40 K
CSID	21111798	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	132.0832	H bond donors	0	ACD/LogP	2.49
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.29 g/cm³
SMILES	Fc1cc(F)cc(F)c1
STD InChIKey	JXUKFFRPLNTYIV-UHFFFAOYAT
Melting Points
-6.00	Alfa Aesar
-5.50	PHYSPROP

1,3,5-triisopropylbenzene C15H24^{3, 64}

mp °C	source
Compound Data
Melting point	-7.20 °C	265.95 K
CSID	12329	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	204.3511	H bond donors	0	ACD/LogP	6.24
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.85 g/cm³
SMILES	c1c(cc(cc1C(C)C)C(C)C)C(C)C
STD InChIKey	VUMCUSHVMYIRMB-UHFFFAOYAA
Melting Points
-7.00	Alfa Aesar
-7.40	PHYSPROP

1,3,5-trimethoxybenzene C9H12O3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	53.17 °C	326.32 K
CSID	21111723	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	168.1898	H bond donors	0	ACD/LogP	1.60
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.04 g/cm³
SMILES	COc1cc(cc(OC)c1)OC
STD InChIKey	LKUDPHPHKOZXCD-UHFFFAOYAM
Melting Points
53.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
52.00	Alfa Aesar
54.50	PHYSPROP

1,3,5-trimethylcyanuric acid C6H9N3O3^{47, 64}

mp °C	source
Compound Data
Melting point	176.18 °C	449.32 K
CSID	12670	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	171.154	H bond donors	0	ACD/LogP	-2.92
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.32 g/cm³
SMILES	O=C1N(C(=O)N(C(=O)N1C)C)C
STD InChIKey	AHWDQDMGFXRVFB-UHFFFAOYAW
Melting Points
175.85	IUCr
176.50	PHYSPROP

1,3,5-trinitro-1,3,5-triazinane C3H6N6O6^{61, 64}

mp °C	source
Compound Data
Melting point	205.25 °C	478.40 K
CSID	8177	H bond acceptors	12	Rule of 5 violations	1
Molecular weight	222.1163	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.90 g/cm³
SMILES	C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
STD InChIKey	XTFIVUDBNACUBN-UHFFFAOYAY
Melting Points
205.00	Oxford University MSDS
205.50	PHYSPROP

1,3,5-trioxane C3H6O3^{3, 64}

mp °C	source
Compound Data
Melting point	60.60 °C	333.75 K
CSID	7790	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	90.0779	H bond donors	0	ACD/LogP	-0.62
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.13 g/cm³
SMILES	O1COCOC1
STD InChIKey	BGJSXRVXTHVRSN-UHFFFAOYAW
Melting Points
61.00	Alfa Aesar
60.20	PHYSPROP

1,4-benzenediacetonitrile C10H8N2^{2, 3, 48}

mp °C	source
Compound Data
Melting point	95.67 °C	368.82 K
CSID	62536	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	156.1839	H bond donors	0	ACD/LogP	0.68
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.10 g/cm³
SMILES	N#CCc1ccc(cc1)CC#N
STD InChIKey	FUQCKESKNZBNOG-UHFFFAOYAC
Melting Points
95.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
96.00	Alfa Aesar
96.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

1,4-benzenedimethanol C8H10O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	118.17 °C	391.32 K
CSID	11022	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	138.1638	H bond donors	2	ACD/LogP	-0.15
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.18 g/cm³
SMILES	OCc1ccc(cc1)CO
STD InChIKey	BWVAOONFBYYRHY-UHFFFAOYAM
Melting Points
118.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
119.00	Alfa Aesar
117.50	PHYSPROP

1,4-bis(5-phenyloxazol-2-yl)benzene C24H16N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	243.50 °C	516.65 K
CSID	14960	H bond acceptors	4	Rule of 5 violations	1
Molecular weight	364.396	H bond donors	0	ACD/LogP	6.45
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.20 g/cm³
SMILES	n1cc(oc1c4ccc(c2ncc(o2)c3ccccc3)cc4)c5ccccc5
STD InChIKey	MASVCBBIUQRUKL-UHFFFAOYAO
Melting Points
242.00	Alfa Aesar
245.00	PHYSPROP

1,4-bis(bromomethyl)benzene C8H8Br2^{48, 64}

mp °C	source
Compound Data
Melting point	143.25 °C	416.40 K
CSID	21125563	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	263.9571	H bond donors	0	ACD/LogP	3.62
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.78 g/cm³
SMILES	BrCc1ccc(CBr)cc1
STD InChIKey	RBZMSGOBSOCYHR-UHFFFAOYAL
Melting Points
142.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
144.50	PHYSPROP

1,4-cyclohexadiene C6H8^{3, 64}

mp °C	source
Compound Data
Melting point	-49.10 °C	224.05 K
CSID	11838	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	80.1277	H bond donors	0	ACD/LogP	2.30
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.86 g/cm³
SMILES	C\1=C\C/C=C\C/1
STD InChIKey	UVJHQYIOXKWHFD-UHFFFAOYAM
Melting Points
-49.00	Alfa Aesar
-49.20	PHYSPROP

1,4-diacetoxybenzene C10H10O4^{3, 7, 64}

mp °C	source
Compound Data
Melting point	123.17 °C	396.32 K
CSID	64166	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	194.184	H bond donors	0	ACD/LogP	0.98
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.18 g/cm³
SMILES	O=C(Oc1ccc(OC(=O)C)cc1)C
STD InChIKey	AKOGNYJNGMLDOA-UHFFFAOYAQ
Melting Points
121.00	Alfa Aesar
125.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
123.50	PHYSPROP

1,4-diacetoxybutane C8H14O4^{3, 64}

mp °C	source
Compound Data
Melting point	12.50 °C	285.65 K
CSID	62618	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	174.1944	H bond donors	0	ACD/LogP	0.96
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	1.04 g/cm³
SMILES	O=C(OCCCCOC(=O)C)C
STD InChIKey	XUKSWKGOQKREON-UHFFFAOYAS
Melting Points
13.00	Alfa Aesar
12.00	PHYSPROP

1,4-diaminoanthraquinone C14H10N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	265.50 °C	538.65 K
CSID	29150	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	238.2414	H bond donors	4	ACD/LogP	2.98
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.46 g/cm³
SMILES	O=C2c1ccccc1C(=O)c3c2c(ccc3N)N
STD InChIKey	FBMQNRKSAWNXBT-UHFFFAOYAJ
Melting Points
263.00	Alfa Aesar
268.00	PHYSPROP

1,4-diazepane C5H12N2^{3, 64}

mp °C	source
Compound Data
Melting point	42.25 °C	315.40 K
CSID	61471	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	100.1622	H bond donors	2	ACD/LogP	-0.48
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	0.86 g/cm³
SMILES	N1CCCNCC1
STD InChIKey	FQUYSHZXSKYCSY-UHFFFAOYAL
Melting Points
41.00	Alfa Aesar
43.50	PHYSPROP

1,4-dibenzyloxybenzene C20H18O2^{3, 48}

mp °C	source
Compound Data
Melting point	127.50 °C	400.65 K
CSID	62525	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	290.3557	H bond donors	0	ACD/LogP	5.41
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.12 g/cm³
SMILES	O(c2ccc(OCc1ccccc1)cc2)Cc3ccccc3
STD InChIKey	DYULYMCXVSRUPB-UHFFFAOYAS
Melting Points
127.00	Alfa Aesar
128.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

1,4-dibenzyloxybenzene C14H14O2S^{3, 64}

mp °C	source
Compound Data
Melting point	151.50 °C	424.65 K
CSID	62493	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	246.3248	H bond donors	0	ACD/LogP	2.52
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.21 g/cm³
SMILES	O=S(=O)(Cc1ccccc1)Cc2ccccc2
STD InChIKey	AWHNUHMUCGRKRA-UHFFFAOYAM
Melting Points
151.00	Alfa Aesar
152.00	PHYSPROP

1,4-dibromobenzene C6H4Br2^{2, 3, 44, 61, 64, 70}

mp °C	source
Compound Data
Melting point	87.60 °C	360.75 K
CSID	13868640	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	235.904	H bond donors	0	ACD/LogP	3.79
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.94 g/cm³
SMILES	Brc1ccc(Br)cc1
STD InChIKey	SWJPEBQEEAHIGZ-UHFFFAOYAE
Melting Points
88.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
88.00	Alfa Aesar
87.30	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
88.00	Oxford University MSDS
87.30	PHYSPROP
87.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

1,4-dibromobutane C4H8Br2^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-18.38 °C	254.77 K
CSID	7765	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	215.9143	H bond donors	0	ACD/LogP	2.75
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.78 g/cm³
SMILES	BrCCCCBr
STD InChIKey	ULTHEAFYOOPTTB-UHFFFAOYAB
Melting Points
-20.00	Alfa Aesar
-17.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-20.00	Oxford University MSDS
-16.50	PHYSPROP

1,4-dibromonaphthalene C10H6Br2^{3, 64}

mp °C	source
Compound Data
Melting point	82.00 °C	355.15 K
CSID	59892	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	285.9626	H bond donors	0	ACD/LogP	5.02
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.83 g/cm³
SMILES	Brc2c1ccccc1c(Br)cc2
STD InChIKey	IBGUDZMIAZLJNY-UHFFFAOYAE
Melting Points
81.00	Alfa Aesar
83.00	PHYSPROP

1,4-dichloro-2-iodobenzene C6H3Cl2I^{2, 3, 64}

mp °C	source
Compound Data
Melting point	21.33 °C	294.48 K
CSID	21171496	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	272.8985	H bond donors	0	ACD/LogP	4.17
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	2.02 g/cm³
SMILES	Clc1ccc(Cl)c(I)c1
STD InChIKey	SBHVNORGKIPGCL-UHFFFAOYAS
Melting Points
21.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
21.00	Alfa Aesar
22.00	PHYSPROP

1,4-dichlorobenzene C6H4Cl2^{3, 31, 61, 64, 70, 70, 70}

mp °C	source
Compound Data
Melting point	53.01 °C	326.16 K
CSID	13866817	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	147.002	H bond donors	0	ACD/LogP	3.34
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.30 g/cm³
SMILES	Clc1ccc(Cl)cc1
STD InChIKey	OCJBOOLMMGQPQU-UHFFFAOYAL
Melting Points
54.00	Alfa Aesar
53.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
53.00	Oxford University MSDS
52.09	PHYSPROP
53.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
53.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
53.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

1,4-dichlorobutane C4H8Cl2^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-37.58 °C	235.57 K
CSID	21106032	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	127.0123	H bond donors	0	ACD/LogP	2.24
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.08 g/cm³
SMILES	ClCCCCCl
STD InChIKey	KJDRSWPQXHESDQ-UHFFFAOYAC
Melting Points
-38.00	Alfa Aesar
-37.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-38.00	Oxford University MSDS
-37.30	PHYSPROP

1,4-dicyanobutane C6H8N2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	1.67 °C	274.82 K
CSID	13876621	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	108.1411	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.94 g/cm³
SMILES	N#CCCCCC#N
STD InChIKey	BTGRAWJCKBQKAO-UHFFFAOYAW
Melting Points
2.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
2.00	Alfa Aesar
1.00	PHYSPROP

1,4-diethoxybenzene C10H14O2^{3, 7, 64}

mp °C	source
Compound Data
Melting point	71.33 °C	344.48 K
CSID	21111774	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	166.217	H bond donors	0	ACD/LogP	3.16
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	0.97 g/cm³
SMILES	CCOc1ccc(cc1)OCC
STD InChIKey	VWGNFIQXBYRDCH-UHFFFAOYAX
Melting Points
70.00	Alfa Aesar
72.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
72.00	PHYSPROP

1,4-diethylbenzene C10H14^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-42.94 °C	230.21 K
CSID	7448	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	4.20
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.86 g/cm³
SMILES	c1cc(ccc1CC)CC
STD InChIKey	DSNHSQKRULAAEI-UHFFFAOYAQ
Melting Points
-43.00	Alfa Aesar
-43.00	American Petroleum Institute. Research Project 44; Selected ...
-42.83	PHYSPROP

1,4-difluoro-2-nitrobenzene C6H3F2NO2^{3, 64}

mp °C	source
Compound Data
Melting point	-11.85 °C	261.30 K
CSID	61086	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	159.0903	H bond donors	0	ACD/LogP	1.71
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.45 g/cm³
SMILES	O=[N+]([O-])c1cc(F)ccc1F
STD InChIKey	XNJAYQHWXYJBBD-UHFFFAOYAS
Melting Points
-12.00	Alfa Aesar
-11.70	PHYSPROP

1,4-dihydroxyanthraquinone C14H8O4^{3, 64}

mp °C	source
Compound Data
Melting point	198.50 °C	471.65 K
CSID	6433	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	240.2109	H bond donors	2	ACD/LogP	4.46
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.54 g/cm³
SMILES	O=C2c1ccccc1C(=O)c3c2c(O)ccc3O
STD InChIKey	GUEIZVNYDFNHJU-UHFFFAOYAX
Melting Points
197.00	Alfa Aesar
200.00	PHYSPROP

1,4-diiodobenzene C6H4I2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	130.83 °C	403.98 K
CSID	11708	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	329.9049	H bond donors	0	ACD/LogP	4.11
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	2.47 g/cm³
SMILES	Ic1ccc(I)cc1
STD InChIKey	LFMWZTSOMGDDJU-UHFFFAOYAW
Melting Points
131.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
130.00	Alfa Aesar
131.50	PHYSPROP

1,4-diiodobutane C4H8I2^{3, 64}

mp °C	source
Compound Data
Melting point	5.90 °C	279.05 K
CSID	11832	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	309.9153	H bond donors	0	ACD/LogP	3.44
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	2.34 g/cm³
SMILES	ICCCCI
STD InChIKey	ROUYUBHVBIKMQO-UHFFFAOYAC
Melting Points
6.00	Alfa Aesar
5.80	PHYSPROP

1,4-diisocyanatobenzene C8H4N2O2^{61, 64}

mp °C	source
Compound Data
Melting point	95.75 °C	368.90 K
CSID	54970	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	160.1296	H bond donors	0	ACD/LogP	2.85
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	O=C=N/c1ccc(/N=C=O)cc1
STD InChIKey	ALQLPWJFHRMHIU-UHFFFAOYAR
Melting Points
94.00	Oxford University MSDS
97.50	PHYSPROP

1,4-dimethoxy-2-nitrobenzene C8H9NO4^{7, 64}

mp °C	source
Compound Data
Melting point	71.75 °C	344.90 K
CSID	60006	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	183.1614	H bond donors	0	ACD/LogP	2.00
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.23 g/cm³
SMILES	[O-][N+](=O)c1cc(OC)ccc1OC
STD InChIKey	UPTOWXNJLZJTGD-UHFFFAOYAH
Melting Points
71.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
72.50	PHYSPROP

1,4-dimethoxybenzene C8H10O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	58.25 °C	331.40 K
CSID	21105878	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	138.1638	H bond donors	0	ACD/LogP	2.10
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.00 g/cm³
SMILES	COc1ccc(OC)cc1
STD InChIKey	OHBQPCCCRFSCAX-UHFFFAOYAX
Melting Points
60.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
56.00	Alfa Aesar
58.00	Oxford University MSDS
59.00	PHYSPROP

1,4-dimethylbenzene C8H10^{3, 4, 64}

mp °C	source
Compound Data
Melting point	12.75 °C	285.90 K
CSID	7521	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	106.165	H bond donors	0	ACD/LogP	3.25
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.87 g/cm³
SMILES	Cc1ccc(cc1)C
STD InChIKey	URLKBWYHVLBVBO-UHFFFAOYAE
Melting Points
12.00	Alfa Aesar
13.00	American Petroleum Institute. Research Project 44; Selected ...
13.25	PHYSPROP

1,4-dinitrobenzene C6H4N2O4^{2, 3, 64}

mp °C	source
Compound Data
Melting point	173.67 °C	446.82 K
CSID	7211	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	168.107	H bond donors	0	ACD/LogP	1.37
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.49 g/cm³
SMILES	O=[N+]([O-])c1ccc([N+]([O-])=O)cc1
STD InChIKey	FYFDQJRXFWGIBS-UHFFFAOYAB
Melting Points
173.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
174.00	Alfa Aesar
174.00	PHYSPROP

1,4-dioxane C4H8O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	11.87 °C	285.02 K
CSID	29015	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	88.1051	H bond donors	0	ACD/LogP	-0.27
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.99 g/cm³
SMILES	O1CCOCC1
STD InChIKey	RYHBNJHYFVUHQT-UHFFFAOYAN
Melting Points
12.00	Alfa Aesar
11.80	Oxford University MSDS
11.80	PHYSPROP

1,4-dithiane C4H8S2^{61, 64}

mp °C	source
Compound Data
Melting point	111.65 °C	384.80 K
CSID	10020	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	120.2363	H bond donors	0	ACD/LogP	1.12
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.14 g/cm³
SMILES	S1CCSCC1
STD InChIKey	LOZWAPSEEHRYPG-UHFFFAOYAR
Melting Points
111.00	Oxford University MSDS
112.30	PHYSPROP

1,4-pentadiene C5H8^{4, 61, 64}

mp °C	source
Compound Data
Melting point	-148.27 °C	124.88 K
CSID	11099	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	68.117	H bond donors	0	ACD/LogP	2.39
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.67 g/cm³
SMILES	C=C\C\C=C
STD InChIKey	QYZLKGVUSQXAMU-UHFFFAOYAD
Melting Points
-148.00	American Petroleum Institute. Research Project 44; Selected ...
-148.00	Oxford University MSDS
-148.80	PHYSPROP

1,4-phenylene diisothiocyanate C8H4N2S2^{3, 64}

mp °C	source
Compound Data
Melting point	131.50 °C	404.65 K
CSID	18799	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	192.2608	H bond donors	0	ACD/LogP	4.16
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.20 g/cm³
SMILES	S=C=N/c1ccc(/N=C=S)cc1
STD InChIKey	OMWQUXGVXQELIX-UHFFFAOYAS
Melting Points
131.00	Alfa Aesar
132.00	PHYSPROP

1,4-piperazinedipropanamine C10H24N4^{3, 64}

mp °C	source
Compound Data
Melting point	14.50 °C	287.65 K
CSID	73658	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	200.3244	H bond donors	4	ACD/LogP	-1.43
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	0.98 g/cm³
SMILES	N1(CCN(CCCN)CC1)CCCN
STD InChIKey	XUSNPFGLKGCWGN-UHFFFAOYAN
Melting Points
14.00	Alfa Aesar
15.00	PHYSPROP

1,5-dichloropentane C5H10Cl2^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-72.60 °C	200.55 K
CSID	21106526	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	141.0389	H bond donors	0	ACD/LogP	2.78
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.05 g/cm³
SMILES	ClCCCCCCl
STD InChIKey	LBKDGROORAKTLC-UHFFFAOYAO
Melting Points
-72.00	Alfa Aesar
-73.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-72.80	PHYSPROP

1,5-difluoro-2,4-dinitrobenzene C6H2F2N2O4^{3, 64}

mp °C	source
Compound Data
Melting point	73.50 °C	346.65 K
CSID	60919	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	204.0879	H bond donors	0	ACD/LogP	0.74
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.68 g/cm³
SMILES	O=[N+]([O-])c1cc(c(F)cc1F)[N+]([O-])=O
STD InChIKey	VILFTWLXLYIEMV-UHFFFAOYAH
Melting Points
74.00	Alfa Aesar
73.00	PHYSPROP

1,5-dimethylnaphthalene C12H12^{3, 64}

mp °C	source
Compound Data
Melting point	81.00 °C	354.15 K
CSID	10831	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	156.2237	H bond donors	0	ACD/LogP	4.37
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.00 g/cm³
SMILES	c1ccc(c2cccc(c12)C)C
STD InChIKey	SDDBCEWUYXVGCQ-UHFFFAOYAA
Melting Points
80.00	Alfa Aesar
82.00	PHYSPROP

1,5-dinitronaphthalene C10H6N2O4^{3, 64}

mp °C	source
Compound Data
Melting point	217.50 °C	490.65 K
CSID	11310	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	218.1656	H bond donors	0	ACD/LogP	2.58
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.48 g/cm³
SMILES	[O-][N+](=O)c1cccc2c1cccc2[N+]([O-])=O
STD InChIKey	ZUTCJXFCHHDFJS-UHFFFAOYAT
Melting Points
216.00	Alfa Aesar
219.00	PHYSPROP

1,5-diphenylcarbazide C13H14N4O^{61, 64}

mp °C	source
Compound Data
Melting point	171.50 °C	444.65 K
CSID	8459	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	242.2765	H bond donors	4	ACD/LogP	2.24
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.29 g/cm³
SMILES	O=C(NNc1ccccc1)NNc2ccccc2
STD InChIKey	KSPIHGBHKVISFI-UHFFFAOYAZ
Melting Points
173.00	Oxford University MSDS
170.00	PHYSPROP

1,5-hexadiene C6H10^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-140.90 °C	132.25 K
CSID	11110	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	82.1436	H bond donors	0	ACD/LogP	2.80
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.70 g/cm³
SMILES	C=C\CC\C=C
STD InChIKey	PYGSKMBEVAICCR-UHFFFAOYAB
Melting Points
-141.00	Alfa Aesar
-141.00	American Petroleum Institute. Research Project 44; Selected ...
-140.70	PHYSPROP

1,5-pentanediol C5H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	-17.00 °C	256.15 K
CSID	13839441	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	104.1476	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.98 g/cm³
SMILES	C(CCO)CCO
STD InChIKey	ALQSHHUCVQOPAS-UHFFFAOYAE
Melting Points
-16.00	Alfa Aesar
-18.00	PHYSPROP

1,6-dibromohexane C6H12Br2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-0.77 °C	272.38 K
CSID	11862	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	243.9675	H bond donors	0	ACD/LogP	3.67
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	1.58 g/cm³
SMILES	BrCCCCCCBr
STD InChIKey	SGRHVVLXEBNBDV-UHFFFAOYAK
Melting Points
-2.00	Alfa Aesar
2.00	Oxford University MSDS
-2.30	PHYSPROP

1,6-dicyanohexane C8H12N2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-3.17 °C	269.98 K
CSID	11879	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	136.1943	H bond donors	0	ACD/LogP	0.48
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.92 g/cm³
SMILES	N#CCCCCCCC#N
STD InChIKey	BTNXBLUGMAMSSH-UHFFFAOYAE
Melting Points
-3.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-3.00	Alfa Aesar
-3.50	PHYSPROP

1,6-hexanediamine C6H16N2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	40.50 °C	313.65 K
CSID	13835579	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	116.2046	H bond donors	4	ACD/LogP	0.04
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	0.86 g/cm³
SMILES	NCCCCCCN
STD InChIKey	NAQMVNRVTILPCV-UHFFFAOYAS
Melting Points
41.00	Alfa Aesar
39.00	Oxford University MSDS
41.50	PHYSPROP

1,6-hexanediol C6H14O2^{2, 3, 32, 64}

mp °C	source
Compound Data
Melting point	43.70 °C	316.85 K
CSID	13839416	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	118.1742	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	0.96 g/cm³
SMILES	OCCCCCCO
STD InChIKey	XXMIOPMDWAUFGU-UHFFFAOYAU
Melting Points
45.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
42.00	Alfa Aesar
45.00	DrugBank
42.80	PHYSPROP

1,7-heptanediol C7H16O2^{3, 64}

mp °C	source
Compound Data
Melting point	20.25 °C	293.40 K
CSID	11875	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	132.2007	H bond donors	2	ACD/LogP	0.46
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	0.95 g/cm³
SMILES	OCCCCCCCO
STD InChIKey	SXCBDZAEHILGLM-UHFFFAOYAS
Melting Points
18.00	Alfa Aesar
22.50	PHYSPROP

1,7-naphthalenediol C10H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	181.25 °C	454.40 K
CSID	61739	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	160.1693	H bond donors	2	ACD/LogP	1.94
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.33 g/cm³
SMILES	Oc1c2c(ccc1)ccc(O)c2
STD InChIKey	ZUVBIBLYOCVYJU-UHFFFAOYAO
Melting Points
182.00	Alfa Aesar
180.50	PHYSPROP

1,8-cineole C10H18O^{3, 64}

mp °C	source
Compound Data
Melting point	1.25 °C	274.40 K
CSID	2656	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	154.2493	H bond donors	0	ACD/LogP	2.82
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.92 g/cm³
SMILES	O2C1(CCC(CC1)C2(C)C)C
STD InChIKey	WEEGYLXZBRQIMU-UHFFFAOYAY
Melting Points
1.00	Alfa Aesar
1.50	PHYSPROP

1,8-diaminonaphthalene C10H10N2^{3, 64}

mp °C	source
Compound Data
Melting point	64.75 °C	337.90 K
CSID	61381	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	158.1998	H bond donors	4	ACD/LogP	0.89
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.23 g/cm³
SMILES	c1(cccc2cccc(N)c12)N
STD InChIKey	YFOOEYJGMMJJLS-UHFFFAOYAU
Melting Points
63.00	Alfa Aesar
66.50	PHYSPROP

1,8-dibromooctane C8H16Br2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	15.67 °C	288.82 K
CSID	70682	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	272.0206	H bond donors	0	ACD/LogP	4.73
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	1.46 g/cm³
SMILES	BrCCCCCCCCBr
STD InChIKey	DKEGCUDAFWNSSO-UHFFFAOYAR
Melting Points
16.00	Alfa Aesar
15.50	Oxford University MSDS
15.50	PHYSPROP

1,8-dinitronaphthalene C10H6N2O4^{61, 64}

mp °C	source
Compound Data
Melting point	172.25 °C	445.40 K
CSID	11271	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	218.1656	H bond donors	0	ACD/LogP	2.52
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.48 g/cm³
SMILES	[O-][N+](=O)c1cccc2cccc([N+]([O-])=O)c12
STD InChIKey	AVCSMMMOCOTIHF-UHFFFAOYAR
Melting Points
171.50	Oxford University MSDS
173.00	PHYSPROP

1,8-octanediol C8H18O2^{3, 64}

mp °C	source
Compound Data
Melting point	61.50 °C	334.65 K
CSID	62628	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	146.2273	H bond donors	2	ACD/LogP	0.99
Phase 25 °C	solid	Rotatable bonds	9	Predicted density	0.94 g/cm³
SMILES	OCCCCCCCCO
STD InChIKey	OEIJHBUUFURJLI-UHFFFAOYAW
Melting Points
60.00	Alfa Aesar
63.00	PHYSPROP

1,9-nonanediol C9H20O2^{3, 64}

mp °C	source
Compound Data
Melting point	46.40 °C	319.55 K
CSID	18685	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	160.2539	H bond donors	2	ACD/LogP	1.53
Phase 25 °C	solid	Rotatable bonds	10	Predicted density	0.93 g/cm³
SMILES	OCCCCCCCCCO
STD InChIKey	ALVZNPYWJMLXKV-UHFFFAOYAQ
Melting Points
47.00	Alfa Aesar
45.80	PHYSPROP

10-undecen-1-ol C11H22O^{3, 64}

mp °C	source
Compound Data
Melting point	-2.50 °C	270.65 K
CSID	7893	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	170.2918	H bond donors	1	ACD/LogP	4.00
Phase 25 °C	liquid/gas	Rotatable bonds	10	Predicted density	0.84 g/cm³
SMILES	C=CCCCCCCCCCO
STD InChIKey	GIEMHYCMBGELGY-UHFFFAOYAA
Melting Points
-3.00	Alfa Aesar
-2.00	PHYSPROP

10-undecenoic acid C11H20O2^{3, 64}

mp °C	source
Compound Data
Melting point	24.25 °C	297.40 K
CSID	10771160	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	184.2753	H bond donors	1	ACD/LogP	3.85
Phase 25 °C	liquid/gas	Rotatable bonds	9	Predicted density	0.92 g/cm³
SMILES	C=CCCCCCCCCC(=O)O
STD InChIKey	FRPZMMHWLSIFAZ-UHFFFAOYAJ
Melting Points
24.00	Alfa Aesar
24.50	PHYSPROP

12-tricosanone C23H46O^{3, 64}

mp °C	source
Compound Data
Melting point	68.60 °C	341.75 K
CSID	10426	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	338.6107	H bond donors	0	ACD/LogP	10.47
Phase 25 °C	solid	Rotatable bonds	20	Predicted density	0.83 g/cm³
SMILES	O=C(CCCCCCCCCCC)CCCCCCCCCCC
STD InChIKey	VARQGBHBYZTYLJ-UHFFFAOYAG
Melting Points
67.00	Alfa Aesar
70.20	PHYSPROP

14-heptacosanone C27H54O^{3, 64}

mp °C	source
Compound Data
Melting point	77.75 °C	350.90 K
CSID	10490	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	394.7171	H bond donors	0	ACD/LogP	12.60
Phase 25 °C	solid	Rotatable bonds	24	Predicted density	0.84 g/cm³
SMILES	O=C(CCCCCCCCCCCCC)CCCCCCCCCCCCC
STD InChIKey	VCZMOZVQLARCOE-UHFFFAOYAR
Melting Points
78.00	Alfa Aesar
77.50	PHYSPROP

16-hydroxyhexadecanoic acid C16H32O3^{3, 64}

mp °C	source
Compound Data
Melting point	98.50 °C	371.65 K
CSID	10034	H bond acceptors	3	Rule of 5 violations	1
Molecular weight	272.4235	H bond donors	2	ACD/LogP	5.15
Phase 25 °C	solid	Rotatable bonds	16	Predicted density	0.96 g/cm³
SMILES	O=C(O)CCCCCCCCCCCCCCCO
STD InChIKey	UGAGPNKCDRTDHP-UHFFFAOYAB
Melting Points
99.00	Alfa Aesar
98.00	PHYSPROP

2-(2-hydroxyethyl)pyridine C7H9NO^{3, 64}

mp °C	source
Compound Data
Melting point	-7.90 °C	265.25 K
CSID	7392	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	123.1525	H bond donors	1	ACD/LogP	-0.13
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.09 g/cm³
SMILES	OCCc1ncccc1
STD InChIKey	BXGYBSJAZFGIPX-UHFFFAOYAP
Melting Points
-8.00	Alfa Aesar
-7.80	PHYSPROP

2-(2-hydroxyphenyl)benzothiazole C13H9NOS^{3, 64}

mp °C	source
Compound Data
Melting point	131.50 °C	404.65 K
CSID	10181821	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	227.2817	H bond donors	1	ACD/LogP	4.53
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.34 g/cm³
SMILES	Oc3ccccc3c1nc2ccccc2s1
STD InChIKey	MVVGSPCXHRFDDR-UHFFFAOYAD
Melting Points
132.00	Alfa Aesar
131.00	PHYSPROP

2-(2-naphthoxy)ethanol C12H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	75.35 °C	348.50 K
CSID	6864	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	188.2225	H bond donors	1	ACD/LogP	2.39
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.16 g/cm³
SMILES	OCCOc2ccc1c(cccc1)c2
STD InChIKey	BQPBZDSDFCDSAO-UHFFFAOYAT
Melting Points
74.00	Alfa Aesar
76.70	PHYSPROP

2-(bromomethyl)naphthalene C11H9Br^{3, 64}

mp °C	source
Compound Data
Melting point	54.50 °C	327.65 K
CSID	63503	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	221.0932	H bond donors	0	ACD/LogP	4.15
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.44 g/cm³
SMILES	BrCc2ccc1c(cccc1)c2
STD InChIKey	RUHJZSZTSCSTCC-UHFFFAOYAS
Melting Points
53.00	Alfa Aesar
56.00	PHYSPROP

2-(hexyloxy)ethanol C8H18O2^{3, 64}

mp °C	source
Compound Data
Melting point	-43.55 °C	229.60 K
CSID	7878	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	146.2273	H bond donors	1	ACD/LogP	1.86
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	0.89 g/cm³
SMILES	OCCOCCCCCC
STD InChIKey	UPGSWASWQBLSKZ-UHFFFAOYAH
Melting Points
-42.00	Alfa Aesar
-45.10	PHYSPROP

2-(methylamino)ethanol C3H9NO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-4.67 °C	268.48 K
CSID	13836021	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	75.1097	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.89 g/cm³
SMILES	CNCCO
STD InChIKey	OPKOKAMJFNKNAS-UHFFFAOYAK
Melting Points
-5.00	Alfa Aesar
-4.50	Oxford University MSDS
-4.50	PHYSPROP

2-(trifluoromethyl)acrylic acid C4H3F3O2^{3, 64}

mp °C	source
Compound Data
Melting point	50.75 °C	323.90 K
CSID	510851	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	140.0606	H bond donors	1	ACD/LogP	2.14
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.39 g/cm³
SMILES	FC(F)(F)C(=C)\C(=O)O
STD InChIKey	VLSRKCIBHNJFHA-UHFFFAOYAY
Melting Points
50.00	Alfa Aesar
51.50	PHYSPROP

2-(trifluoromethyl)aniline C7H6F3N^{3, 38, 64, 72}

mp °C	source
Compound Data
Melting point	-31.00 °C	242.15 K
CSID	6656	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	161.1244	H bond donors	2	ACD/LogP	2.41
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	FC(F)(F)c1ccccc1N
STD InChIKey	VBLXCTYLWZJBKA-UHFFFAOYAE
Melting Points
-34.00	Alfa Aesar
-30.00	Fluoryx
-29.00	Sigma-Aldrich
Values not used in calculating the average melting point
35.50	PHYSPROP¹
1. out of range and index of refraction reported at 20C JCB

2-(trifluoromethyl)benzoic acid C8H5F3O2^{3, 64}

mp °C	source
Compound Data
Melting point	110.00 °C	383.15 K
CSID	9515	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	190.1193	H bond donors	1	ACD/LogP	2.87
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	FC(F)(F)c1ccccc1C(=O)O
STD InChIKey	FBRJYBGLCHWYOE-UHFFFAOYAQ
Melting Points
109.00	Alfa Aesar
111.00	PHYSPROP

2-(trifluoromethyl)benzophenone C14H9F3O^{3, 64}

mp °C	source
Compound Data
Melting point	60.50 °C	333.65 K
CSID	62963	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	250.2159	H bond donors	0	ACD/LogP	4.15
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.24 g/cm³
SMILES	FC(F)(F)c2ccccc2C(=O)c1ccccc1
STD InChIKey	JXIWJBWMQXDALU-UHFFFAOYAU
Melting Points
60.00	Alfa Aesar
61.00	PHYSPROP

2-(trifluoromethyl)phenol C7H5F3O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	45.67 °C	318.82 K
CSID	61273	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	162.1092	H bond donors	1	ACD/LogP	2.67
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.33 g/cm³
SMILES	FC(F)(F)c1ccccc1O
STD InChIKey	ZOQOPXVJANRGJZ-UHFFFAOYAM
Melting Points
46.00	Alfa Aesar
45.50	Oxford University MSDS
45.50	PHYSPROP

2-(trifluoromethyl)phenylacetonitrile C9H6F3N^{3, 64}

mp °C	source
Compound Data
Melting point	31.50 °C	304.65 K
CSID	68907	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	185.1458	H bond donors	0	ACD/LogP	2.02
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.24 g/cm³
SMILES	FC(F)(F)c1ccccc1CC#N
STD InChIKey	QXDCZSJGEUSERL-UHFFFAOYAD
Melting Points
30.00	Alfa Aesar
33.00	PHYSPROP

2-acetamidobenzoic acid C9H9NO3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	185.17 °C	458.32 K
CSID	6705	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	179.1727	H bond donors	2	ACD/LogP	1.88
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.33 g/cm³
SMILES	O=C(Nc1ccccc1C(=O)O)C
STD InChIKey	QSACCXVHEVWNMX-UHFFFAOYAX
Melting Points
184.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
186.00	Alfa Aesar
185.50	PHYSPROP

2-acetyl-1-naphthol C12H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	100.00 °C	373.15 K
CSID	62933	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	186.2066	H bond donors	1	ACD/LogP	3.19
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	O=C(c2ccc1ccccc1c2O)C
STD InChIKey	JBGJVMVWYWUVOW-UHFFFAOYAT
Melting Points
99.00	Alfa Aesar
101.00	PHYSPROP

2-acetyl-5-bromothiophene C6H5BrOS^{3, 64}

mp °C	source
Compound Data
Melting point	94.75 °C	367.90 K
CSID	71655	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	205.0723	H bond donors	0	ACD/LogP	2.25
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.62 g/cm³
SMILES	O=C(c1sc(Br)cc1)C
STD InChIKey	IGBZCOWXSCWSHO-UHFFFAOYAH
Melting Points
95.00	Alfa Aesar
94.50	PHYSPROP

2-acetyl-5-methoxy-phenol C9H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	50.75 °C	323.90 K
CSID	10621	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	166.1739	H bond donors	1	ACD/LogP	2.16
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.16 g/cm³
SMILES	O=C(c1ccc(OC)cc1O)C
STD InChIKey	UILPJVPSNHJFIK-UHFFFAOYAG
Melting Points
49.00	Alfa Aesar
52.50	PHYSPROP

2-acetyl-5-methylthiophene C7H8OS^{3, 64}

mp °C	source
Compound Data
Melting point	26.75 °C	299.90 K
CSID	75479	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	140.2028	H bond donors	0	ACD/LogP	1.71
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.11 g/cm³
SMILES	O=C(c1sc(cc1)C)C
STD InChIKey	YOSDTJYMDAEEAZ-UHFFFAOYAY
Melting Points
26.00	Alfa Aesar
27.50	PHYSPROP

2-acetylbenzo[b]furan C10H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	73.50 °C	346.65 K
CSID	14690	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	160.1693	H bond donors	0	ACD/LogP	2.12
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.16 g/cm³
SMILES	O=C(c2oc1ccccc1c2)C
STD InChIKey	YUTFQTAITWWGFH-UHFFFAOYAN
Melting Points
71.00	Alfa Aesar
76.00	PHYSPROP

2-acetylbenzoic acid C9H8O3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	115.83 °C	388.98 K
CSID	61749	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	164.158	H bond donors	1	ACD/LogP	0.81
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.23 g/cm³
SMILES	O=C(O)c1ccccc1C(=O)C
STD InChIKey	QDAWXRKTSATEOP-UHFFFAOYAX
Melting Points
116.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
117.00	Alfa Aesar
114.50	PHYSPROP

2-acetylfuran C6H6O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	30.50 °C	303.65 K
CSID	13849	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	110.1106	H bond donors	0	ACD/LogP	0.52
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.06 g/cm³
SMILES	O=C(c1occc1)C
STD InChIKey	IEMMBWWQXVXBEU-UHFFFAOYAG
Melting Points
29.00	Alfa Aesar
29.50	Oxford University MSDS
33.00	PHYSPROP

2-acetylnaphthalene C12H10O^{2, 3, 48, 64}

mp °C	source
Compound Data
Melting point	54.50 °C	327.65 K
CSID	6855	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	170.2072	H bond donors	0	ACD/LogP	2.90
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.10 g/cm³
SMILES	O=C(c2ccc1c(cccc1)c2)C
STD InChIKey	XSAYZAUNJMRRIR-UHFFFAOYAQ
Melting Points
53.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
54.00	Alfa Aesar
55.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
56.00	PHYSPROP

2-acetylthiophene C6H6OS^{3, 64}

mp °C	source
Compound Data
Melting point	10.25 °C	283.40 K
CSID	6654	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	126.1762	H bond donors	0	ACD/LogP	1.25
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.14 g/cm³
SMILES	O=C(c1sccc1)C
STD InChIKey	WYJOVVXUZNRJQY-UHFFFAOYAB
Melting Points
10.00	Alfa Aesar
10.50	PHYSPROP

2-amino-2-methyl-1-propanol C4H11NO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	27.17 °C	300.32 K
CSID	13835861	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	89.1362	H bond donors	3	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	0.93 g/cm³
SMILES	CC(C)(N)CO
STD InChIKey	CBTVGIZVANVGBH-UHFFFAOYAK
Melting Points
26.00	Alfa Aesar
30.00	Oxford University MSDS
25.50	PHYSPROP

2-amino-2-methyl-1,3-propanediol C4H11NO2^{61, 64}

mp °C	source
Compound Data
Melting point	110.50 °C	383.65 K
CSID	1477	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	105.1356	H bond donors	4	ACD/LogP	-1.17
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.13 g/cm³
SMILES	OCC(N)(C)CO
STD InChIKey	UXFQFBNBSPQBJW-UHFFFAOYAW
Melting Points
111.00	Oxford University MSDS
110.00	PHYSPROP

2-amino-3-methylpyridine C6H8N2^{3, 64}

mp °C	source
Compound Data
Melting point	32.25 °C	305.40 K
CSID	14608	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	108.1411	H bond donors	2	ACD/LogP	1.08
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.07 g/cm³
SMILES	n1cccc(c1N)C
STD InChIKey	RGDQRXPEZUNWHX-UHFFFAOYAS
Melting Points
31.00	Alfa Aesar
33.50	PHYSPROP

2-amino-3,6-dichlorobenzoic acid C7H5Cl2NO2^{3, 64}

mp °C	source
Compound Data
Melting point	153.50 °C	426.65 K
CSID	525531	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	206.0261	H bond donors	3	ACD/LogP	2.95
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.61 g/cm³
SMILES	Clc1ccc(Cl)c(C(=O)O)c1N
STD InChIKey	MMIREQFMYZQWLU-UHFFFAOYAF
Melting Points
152.00	Alfa Aesar
155.00	PHYSPROP

2-amino-4-methylpyridine C6H8N2^{3, 64}

mp °C	source
Compound Data
Melting point	99.50 °C	372.65 K
CSID	1479	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	108.1411	H bond donors	2	ACD/LogP	1.08
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.07 g/cm³
SMILES	n1ccc(cc1N)C
STD InChIKey	ORLGLBZRQYOWNA-UHFFFAOYAS
Melting Points
99.00	Alfa Aesar
100.00	PHYSPROP

2-amino-4-methylpyrimidine C5H7N3^{3, 64}

mp °C	source
Compound Data
Melting point	160.15 °C	433.30 K
CSID	7651	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	109.1292	H bond donors	2	ACD/LogP	0.24
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.16 g/cm³
SMILES	n1c(ccnc1N)C
STD InChIKey	GHCFWKFREBNSPC-UHFFFAOYAO
Melting Points
160.00	Alfa Aesar
160.30	PHYSPROP

2-amino-4-methylthiazole C4H6N2S^{3, 64}

mp °C	source
Compound Data
Melting point	44.75 °C	317.90 K
CSID	66754	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	114.1688	H bond donors	2	ACD/LogP	1.77
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.26 g/cm³
SMILES	Cc1csc(n1)N
STD InChIKey	OUQMXTJYCAJLGO-UHFFFAOYAM
Melting Points
44.00	Alfa Aesar
45.50	PHYSPROP

2-amino-4-nitrophenol C6H6N2O3^{2, 2, 3, 64}

mp °C	source
Compound Data
Melting point	143.50 °C	416.65 K
CSID	2848685	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	154.1234	H bond donors	3	ACD/LogP	1.23
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.51 g/cm³
SMILES	[O-][N+](=O)c1ccc(O)c(N)c1
STD InChIKey	VLZVIIYRNMWPSN-UHFFFAOYAN
Melting Points
143.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
144.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
143.00	Alfa Aesar
144.00	PHYSPROP

2-amino-4-t-butylphenol C10H15NO^{3, 64}

mp °C	source
Compound Data
Melting point	162.00 °C	435.15 K
CSID	64143	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	165.2322	H bond donors	3	ACD/LogP	2.13
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.05 g/cm³
SMILES	Oc1ccc(cc1N)C(C)(C)C
STD InChIKey	RPJUVNYXHUCRMG-UHFFFAOYAH
Melting Points
163.00	Alfa Aesar
161.00	PHYSPROP

2-amino-4,6-dichloropyrimidine C4H3Cl2N3^{3, 64}

mp °C	source
Compound Data
Melting point	220.25 °C	493.40 K
CSID	58968	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	163.9927	H bond donors	2	ACD/LogP	0.98
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.61 g/cm³
SMILES	Clc1nc(nc(Cl)c1)N
STD InChIKey	JPZOAVGMSDSWSW-UHFFFAOYAI
Melting Points
220.00	Alfa Aesar
220.50	PHYSPROP

2-amino-4,6-dimethylpyrimidine C6H9N3^{3, 64}

mp °C	source
Compound Data
Melting point	152.50 °C	425.65 K
CSID	12480	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	123.1558	H bond donors	2	ACD/LogP	0.70
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.11 g/cm³
SMILES	n1c(cc(nc1N)C)C
STD InChIKey	IDQNBVFPZMCDDN-UHFFFAOYAZ
Melting Points
153.00	Alfa Aesar
152.00	PHYSPROP

2-amino-5-chlorobenzonitrile C7H5ClN2^{3, 64}

mp °C	source
Compound Data
Melting point	96.50 °C	369.65 K
CSID	72274	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	152.581	H bond donors	2	ACD/LogP	2.32
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.33 g/cm³
SMILES	Clc1cc(C#N)c(N)cc1
STD InChIKey	QYRDWARBHMCOAG-UHFFFAOYAW
Melting Points
96.00	Alfa Aesar
97.00	PHYSPROP

2-amino-5-chlorobenzophenone C13H10ClNO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	97.67 °C	370.82 K
CSID	12339	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	231.6776	H bond donors	2	ACD/LogP	3.52
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.27 g/cm³
SMILES	Clc2cc(C(=O)c1ccccc1)c(N)cc2
STD InChIKey	ZUWXHHBROGLWNH-UHFFFAOYAQ
Melting Points
98.00	Alfa Aesar
96.00	Oxford University MSDS
99.00	PHYSPROP

2-amino-5-ethyl-1,3,4-thiadiazole C4H7N3S^{3, 47}

mp °C	source
Compound Data
Melting point	200.68 °C	473.82 K
CSID	24633	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	129.1835	H bond donors	2	ACD/LogP	0.37
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.28 g/cm³
SMILES	n1nc(sc1CC)N
STD InChIKey	QXTRPGAMVIONMK-UHFFFAOYAZ
Melting Points
200.00	Alfa Aesar
201.35	IUCr

2-amino-5-methyl-1,3,4-thiadiazole C3H5N3S^{47, 64}

mp °C	source
Compound Data
Melting point	224.68 °C	497.82 K
CSID	60308	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	115.1569	H bond donors	2	ACD/LogP	-0.16
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.37 g/cm³
SMILES	n1nc(sc1C)N
STD InChIKey	HMPUHXCGUHDVBI-UHFFFAOYAV
Melting Points
224.85	IUCr
224.50	PHYSPROP

2-amino-5-methylpyridine C6H8N2^{3, 64}

mp °C	source
Compound Data
Melting point	76.25 °C	349.40 K
CSID	14609	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	108.1411	H bond donors	2	ACD/LogP	1.08
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.07 g/cm³
SMILES	n1cc(ccc1N)C
STD InChIKey	CMBSSVKZOPZBKW-UHFFFAOYAR
Melting Points
76.00	Alfa Aesar
76.50	PHYSPROP

2-amino-5-nitrobenzophenone C13H10N2O3^{3, 64}

mp °C	source
Compound Data
Melting point	165.00 °C	438.15 K
CSID	14916	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	242.2301	H bond donors	2	ACD/LogP	3.05
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.33 g/cm³
SMILES	O=C(c1cc(ccc1N)[N+]([O-])=O)c2ccccc2
STD InChIKey	PZPZDEIASIKHPY-UHFFFAOYAO
Melting Points
167.00	Alfa Aesar
163.00	PHYSPROP

2-amino-5-nitropyridine C5H5N3O2^{3, 64}

mp °C	source
Compound Data
Melting point	187.50 °C	460.65 K
CSID	70280	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	139.1121	H bond donors	2	ACD/LogP	1.18
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.44 g/cm³
SMILES	c1cc(ncc1[N+](=O)[O-])N
STD InChIKey	UGSBCCAHDVCHGI-UHFFFAOYAS
Melting Points
188.00	Alfa Aesar
187.00	PHYSPROP

2-amino-6-methoxybenzothiazole C8H8N2OS^{3, 61, 64}

mp °C	source
Compound Data
Melting point	165.00 °C	438.15 K
CSID	14869	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	180.2269	H bond donors	2	ACD/LogP	1.87
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.36 g/cm³
SMILES	COc1ccc2c(c1)sc(n2)N
STD InChIKey	KZHGPDSVHSDCMX-UHFFFAOYAT
Melting Points
163.00	Alfa Aesar
166.00	Oxford University MSDS
166.00	PHYSPROP

2-amino-6-methylpyridine C6H8N2^{3, 64}

mp °C	source
Compound Data
Melting point	42.00 °C	315.15 K
CSID	14991	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	108.1411	H bond donors	2	ACD/LogP	1.08
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.07 g/cm³
SMILES	n1c(cccc1N)C
STD InChIKey	QUXLCYFNVNNRBE-UHFFFAOYAI
Melting Points
43.00	Alfa Aesar
41.00	PHYSPROP

2-aminobenzaldehyde C7H7NO^{2, 64}

mp °C	source
Compound Data
Melting point	38.50 °C	311.65 K
CSID	61553	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	121.1366	H bond donors	2	ACD/LogP	1.31
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	O=Cc1ccccc1N
STD InChIKey	FXWFZIRWWNPPOV-UHFFFAOYAM
Melting Points
38.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
39.00	PHYSPROP

2-aminobenzamide C7H8N2O^{2, 2, 3}

mp °C	source
Compound Data
Melting point	111.00 °C	384.15 K
CSID	10298355	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	136.1512	H bond donors	4	ACD/LogP	0.45
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.23 g/cm³
SMILES	O=C(N)c1ccccc1N
STD InChIKey	PXBFMLJZNCDSMP-UHFFFAOYAZ
Melting Points
108.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
113.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
112.00	Alfa Aesar

2-aminobenzonitrile C7H6N2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	48.67 °C	321.82 K
CSID	65745	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	118.1359	H bond donors	2	ACD/LogP	1.40
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.14 g/cm³
SMILES	N#Cc1ccccc1N
STD InChIKey	HLCPWBZNUKCSBN-UHFFFAOYAV
Melting Points
48.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
47.00	Alfa Aesar
51.00	PHYSPROP

2-aminobenzothiazole C7H6N2S^{3, 64}

mp °C	source
Compound Data
Melting point	130.00 °C	403.15 K
CSID	8382	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	150.2009	H bond donors	2	ACD/LogP	1.89
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.38 g/cm³
SMILES	n1c2ccccc2sc1N
STD InChIKey	UHGULLIUJBCTEF-UHFFFAOYAA
Melting Points
128.00	Alfa Aesar
132.00	PHYSPROP

2-aminodiphenylamine C12H12N2^{3, 64}

mp °C	source
Compound Data
Melting point	79.25 °C	352.40 K
CSID	61594	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	184.2371	H bond donors	3	ACD/LogP	2.02
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.17 g/cm³
SMILES	c2c(Nc1ccccc1N)cccc2
STD InChIKey	NFCPRRWCTNLGSN-UHFFFAOYAG
Melting Points
79.00	Alfa Aesar
79.50	PHYSPROP

2-aminoethanethiol C2H7NS^{61, 64}

mp °C	source
Compound Data
Melting point	97.00 °C	370.15 K
CSID	5834	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	77.1487	H bond donors	2	ACD/LogP	0.03
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	0.97 g/cm³
SMILES	SCCN
STD InChIKey	UFULAYFCSOUIOV-UHFFFAOYAX
Melting Points
96.00	Oxford University MSDS
98.00	PHYSPROP

2-aminoethanol C2H7NO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	10.43 °C	283.58 K
CSID	13835336	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	61.0831	H bond donors	3	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.97 g/cm³
SMILES	C(CO)N
STD InChIKey	HZAXFHJVJLSVMW-UHFFFAOYAD
Melting Points
10.00	Alfa Aesar
11.00	Oxford University MSDS
10.30	PHYSPROP

2-aminoethyl diphenylborinate C14H16BNO^{3, 64}

mp °C	source
Compound Data
Melting point	191.00 °C	464.15 K
CSID	1540	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	225.0939	H bond donors	2	ACD/LogP	3.48
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.04 g/cm³
SMILES	O(B(c1ccccc1)c2ccccc2)CCN
STD InChIKey	BLZVCIGGICSWIG-UHFFFAOYAJ
Melting Points
189.00	Alfa Aesar
193.00	PHYSPROP

2-aminofluorene C13H11N^{3, 64}

mp °C	source
Compound Data
Melting point	128.50 °C	401.65 K
CSID	1484	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	181.2331	H bond donors	2	ACD/LogP	2.88
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.20 g/cm³
SMILES	c1cccc3c1c2c(cc(N)cc2)C3
STD InChIKey	CFRFHWQYWJMEJN-UHFFFAOYAE
Melting Points
128.00	Alfa Aesar
129.00	PHYSPROP

2-aminophenol C6H7NO^{2, 3, 32, 64}

mp °C	source
Compound Data
Melting point	174.75 °C	447.90 K
CSID	5596	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	109.1259	H bond donors	3	ACD/LogP	0.50
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	c1ccc(c(c1)N)O
STD InChIKey	CDAWCLOXVUBKRW-UHFFFAOYAP
Melting Points
176.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
175.00	Alfa Aesar
174.00	DrugBank
174.00	PHYSPROP

2-aminopyridine C5H6N2^{3, 64}

mp °C	source
Compound Data
Melting point	57.75 °C	330.90 K
CSID	10008	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	94.1145	H bond donors	2	ACD/LogP	0.53
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.11 g/cm³
SMILES	c1ccnc(c1)N
STD InChIKey	ICSNLGPSRYBMBD-UHFFFAOYAM
Melting Points
58.00	Alfa Aesar
57.50	PHYSPROP

2-aminopyrimidine C4H5N3^{3, 64}

mp °C	source
Compound Data
Melting point	126.25 °C	399.40 K
CSID	7690	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	95.1026	H bond donors	2	ACD/LogP	-0.22
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.22 g/cm³
SMILES	c1cnc(nc1)N
STD InChIKey	LJXQPZWIHJMPQQ-UHFFFAOYAJ
Melting Points
125.00	Alfa Aesar
127.50	PHYSPROP

2-aminothiazole C3H4N2S^{3, 64}

mp °C	source
Compound Data
Melting point	91.50 °C	364.65 K
CSID	2070	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	100.1423	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.35 g/cm³
SMILES	c1csc(n1)N
STD InChIKey	RAIPHJJURHTUIC-UHFFFAOYAZ
Melting Points
90.00	Alfa Aesar
93.00	PHYSPROP

2-aminotoluene C8H9NO^{2, 64}

mp °C	source
Compound Data
Melting point	144.50 °C	417.65 K
CSID	10254	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	135.1632	H bond donors	2	ACD/LogP	1.20
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.09 g/cm³
SMILES	O=C(c1ccccc1C)N
STD InChIKey	XXUNIGZDNWWYED-UHFFFAOYAM
Melting Points
142.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
147.00	PHYSPROP

2-anthracenamine C14H11N^{3, 61, 64}

mp °C	source
Compound Data
Melting point	236.93 °C	510.08 K
CSID	11443	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	193.2438	H bond donors	2	ACD/LogP	3.40
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.21 g/cm³
SMILES	c3ccc2cc1ccc(N)cc1cc2c3
STD InChIKey	YCSBALJAGZKWFF-UHFFFAOYAR
Melting Points
237.00	Alfa Aesar
235.00	Oxford University MSDS
238.80	PHYSPROP

2-benzofurancarboxylic acid C9H6O3^{3, 64}

mp °C	source
Compound Data
Melting point	193.25 °C	466.40 K
CSID	10778469	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	162.1421	H bond donors	1	ACD/LogP	1.84
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.36 g/cm³
SMILES	c1ccc2c(c1)cc(o2)C(=O)O
STD InChIKey	OFFSPAZVIVZPHU-UHFFFAOYAU
Melting Points
194.00	Alfa Aesar
192.50	PHYSPROP

2-benzoxazolinone C7H5NO2^{3, 64}

mp °C	source
Compound Data
Melting point	139.00 °C	412.15 K
CSID	5820	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	135.1201	H bond donors	1	ACD/LogP	1.16
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.32 g/cm³
SMILES	O=C2Oc1ccccc1N2
STD InChIKey	ASSKVPFEZFQQNQ-UHFFFAOYAD
Melting Points
140.00	Alfa Aesar
138.00	PHYSPROP

2-benzoylbenzoic acid C14H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	128.00 °C	401.15 K
CSID	6554	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	226.2274	H bond donors	1	ACD/LogP	2.31
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.26 g/cm³
SMILES	O=C(O)c2ccccc2C(=O)c1ccccc1
STD InChIKey	FGTYTUFKXYPTML-UHFFFAOYAN
Melting Points
129.00	Alfa Aesar
127.00	PHYSPROP

2-benzoylpyridine C12H9NO^{3, 64}

mp °C	source
Compound Data
Melting point	42.50 °C	315.65 K
CSID	6771	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	183.206	H bond donors	0	ACD/LogP	1.88
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.14 g/cm³
SMILES	O=C(c1ccccc1)c2ncccc2
STD InChIKey	GCSHUYKULREZSJ-UHFFFAOYAK
Melting Points
43.00	Alfa Aesar
42.00	PHYSPROP

2-benzyl-4-chlorophenol C13H11ClO^{3, 64}

mp °C	source
Compound Data
Melting point	48.25 °C	321.40 K
CSID	8118	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	218.6788	H bond donors	1	ACD/LogP	4.42
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.22 g/cm³
SMILES	Clc1cc(c(O)cc1)Cc2ccccc2
STD InChIKey	NCKMMSIFQUPKCK-UHFFFAOYAC
Melting Points
48.00	Alfa Aesar
48.50	PHYSPROP

2-benzylpyridine C12H11N^{3, 64}

mp °C	source
Compound Data
Melting point	11.25 °C	284.40 K
CSID	7300	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	169.2224	H bond donors	0	ACD/LogP	2.71
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.04 g/cm³
SMILES	n1ccccc1Cc2ccccc2
STD InChIKey	PCFUWBOSXMKGIP-UHFFFAOYAU
Melting Points
10.00	Alfa Aesar
12.50	PHYSPROP

2-biphenylamine C12H11N^{3, 7, 61, 64}

mp °C	source
Compound Data
Melting point	50.38 °C	323.52 K
CSID	6748	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	169.2224	H bond donors	2	ACD/LogP	2.68
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.08 g/cm³
SMILES	c2c(c1ccccc1N)cccc2
STD InChIKey	TWBPWBPGNQWFSJ-UHFFFAOYAD
Melting Points
50.00	Alfa Aesar
49.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
51.50	Oxford University MSDS
51.00	PHYSPROP

2-biphenylmethanol C13H12O^{3, 7}

mp °C	source
Compound Data
Melting point	49.50 °C	322.65 K
CSID	68709	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	184.2338	H bond donors	1	ACD/LogP	2.79
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.09 g/cm³
SMILES	OCc2ccccc2c1ccccc1
STD InChIKey	VKTQADPEPIVMHK-UHFFFAOYAA
Melting Points
49.00	Alfa Aesar
50.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

2-bromo-1-(4-bromophenyl)ethanone C8H6Br2O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	110.00 °C	383.15 K
CSID	7174	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	277.9406	H bond donors	0	ACD/LogP	2.96
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.85 g/cm³
SMILES	O=C(c1ccc(Br)cc1)CBr
STD InChIKey	FKJSFKCZZIXQIP-UHFFFAOYAM
Melting Points
110.00	Alfa Aesar
109.00	Oxford University MSDS
111.00	PHYSPROP

2-bromo-1-butene C4H7Br^{31, 64}

mp °C	source
Compound Data
Melting point	-133.20 °C	139.95 K
CSID	81237	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	135.0024	H bond donors	0	ACD/LogP	2.69
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.31 g/cm³
SMILES	Br/C(=C)CC
STD InChIKey	HQMXRIGBXOFKIU-UHFFFAOYAJ
Melting Points
-133.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-133.40	PHYSPROP

2-bromo-1,4-dichlorobenzene C6H3BrCl2^{3, 64}

mp °C	source
Compound Data
Melting point	34.50 °C	307.65 K
CSID	14309	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	225.898	H bond donors	0	ACD/LogP	3.97
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.74 g/cm³
SMILES	Clc1cc(Br)c(Cl)cc1
STD InChIKey	OVXVQBCRONSPDC-UHFFFAOYAH
Melting Points
34.00	Alfa Aesar
35.00	PHYSPROP

2-bromo-1,4-dimethylbenzene C8H9Br^{2, 3, 64}

mp °C	source
Compound Data
Melting point	9.67 °C	282.82 K
CSID	21171515	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	185.0611	H bond donors	0	ACD/LogP	3.91
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.34 g/cm³
SMILES	Cc1cc(Br)c(C)cc1
STD InChIKey	QXISTPDUYKNPLU-UHFFFAOYAG
Melting Points
10.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
10.00	Alfa Aesar
9.00	PHYSPROP

2-bromo-4-nitrotoluene C7H6BrNO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	76.67 °C	349.82 K
CSID	74171	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	216.032	H bond donors	0	ACD/LogP	2.98
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.61 g/cm³
SMILES	Brc1cc([N+]([O-])=O)ccc1C
STD InChIKey	XFZFJQHXWJIBQV-UHFFFAOYAP
Melting Points
76.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
76.00	Alfa Aesar
78.00	PHYSPROP

2-bromo-4,6-dichloroaniline C6H4BrCl2N^{3, 64}

mp °C	source
Compound Data
Melting point	81.75 °C	354.90 K
CSID	21168862	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	240.9127	H bond donors	2	ACD/LogP	3.90
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.83 g/cm³
SMILES	Clc1cc(Cl)cc(Br)c1N
STD InChIKey	DTPADCOGQUOGHT-UHFFFAOYAD
Melting Points
80.00	Alfa Aesar
83.50	PHYSPROP

2-bromo-4,6-dinitroaniline C6H4BrN3O4^{3, 64}

mp °C	source
Compound Data
Melting point	152.75 °C	425.90 K
CSID	14979	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	262.0177	H bond donors	2	ACD/LogP	3.09
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.99 g/cm³
SMILES	Brc1cc(cc([N+]([O-])=O)c1N)[N+]([O-])=O
STD InChIKey	KWMDHCLJYMVBNS-UHFFFAOYAM
Melting Points
152.00	Alfa Aesar
153.50	PHYSPROP

2-bromo-4'-chloroacetophenone C8H6BrClO^{3, 64}

mp °C	source
Compound Data
Melting point	96.25 °C	369.40 K
CSID	61599	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	233.4896	H bond donors	0	ACD/LogP	2.88
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.60 g/cm³
SMILES	O=C(c1ccc(Cl)cc1)CBr
STD InChIKey	FLAYZKKEOIAALB-UHFFFAOYAA
Melting Points
96.00	Alfa Aesar
96.50	PHYSPROP

2-bromoaniline C6H6BrN^{2, 3, 64}

mp °C	source
Compound Data
Melting point	30.33 °C	303.48 K
CSID	21111816	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	172.0225	H bond donors	2	ACD/LogP	2.19
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.59 g/cm³
SMILES	Nc1ccccc1Br
STD InChIKey	AOPBDRUWRLBSDB-UHFFFAOYAG
Melting Points
30.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
29.00	Alfa Aesar
32.00	PHYSPROP

2-bromoanisole C7H7BrO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	2.50 °C	275.65 K
CSID	13881329	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	187.0339	H bond donors	0	ACD/LogP	2.71
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.44 g/cm³
SMILES	COc1ccccc1Br
STD InChIKey	HTDQSWDEWGSAMN-UHFFFAOYAQ
Melting Points
2.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
3.00	Alfa Aesar
2.50	PHYSPROP

2-bromobenzaldehyde C7H5BrO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	21.17 °C	294.32 K
CSID	21111817	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	185.018	H bond donors	0	ACD/LogP	2.45
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.58 g/cm³
SMILES	O=Cc1ccccc1Br
STD InChIKey	NDOPHXWIAZIXPR-UHFFFAOYAE
Melting Points
22.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
20.00	Alfa Aesar
21.50	PHYSPROP

2-bromobenzamide C7H6BrNO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	160.50 °C	433.65 K
CSID	70021	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	200.0326	H bond donors	2	ACD/LogP	0.73
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.61 g/cm³
SMILES	O=C(c1ccccc1Br)N
STD InChIKey	NHNAEZDWNCRWRW-UHFFFAOYAZ
Melting Points
160.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
161.00	Alfa Aesar
160.50	PHYSPROP

2-bromobenzoic acid C7H5BrO2^{2, 3, 64, 70}

mp °C	source
Compound Data
Melting point	148.25 °C	421.40 K
CSID	6674	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	201.0174	H bond donors	1	ACD/LogP	2.15
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.70 g/cm³
SMILES	O=C(O)c1ccccc1Br
STD InChIKey	XRXMNWGCKISMOH-UHFFFAOYAG
Melting Points
149.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
148.00	Alfa Aesar
150.00	PHYSPROP
146.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

2-bromobenzonitrile C7H4BrN^{2, 3, 64}

mp °C	source
Compound Data
Melting point	55.17 °C	328.32 K
CSID	15440	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	182.0174	H bond donors	0	ACD/LogP	2.23
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.60 g/cm³
SMILES	N#Cc1ccccc1Br
STD InChIKey	AFMPMSCZPVNPEM-UHFFFAOYAE
Melting Points
55.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
55.00	Alfa Aesar
55.50	PHYSPROP

2-bromobenzoyl chloride C7H4BrClO^{3, 64}

mp °C	source
Compound Data
Melting point	10.50 °C	283.65 K
CSID	22012	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	219.4631	H bond donors	0	ACD/LogP	2.56
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.66 g/cm³
SMILES	O=C(Cl)c1ccccc1Br
STD InChIKey	NZCKTGCKFJDGFD-UHFFFAOYAT
Melting Points
10.00	Alfa Aesar
11.00	PHYSPROP

2-bromobenzyl alcohol C7H7BrO^{2, 3}

mp °C	source
Compound Data
Melting point	80.50 °C	353.65 K
CSID	65682	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	187.0339	H bond donors	1	ACD/LogP	1.81
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.56 g/cm³
SMILES	Brc1ccccc1CO
STD InChIKey	IOWGHQGLUMEZKG-UHFFFAOYAE
Melting Points
81.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
80.00	Alfa Aesar

2-bromobiphenyl C12H9Br^{2, 3, 64}

mp °C	source
Compound Data
Melting point	1.50 °C	274.65 K
CSID	15494	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	233.1039	H bond donors	0	ACD/LogP	4.54
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.36 g/cm³
SMILES	Brc2ccccc2c1ccccc1
STD InChIKey	KTADSLDAUJLZGL-UHFFFAOYAT
Melting Points
2.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
1.00	Alfa Aesar
1.50	PHYSPROP

2-bromofluorene C13H9Br^{3, 64}

mp °C	source
Compound Data
Melting point	112.75 °C	385.90 K
CSID	13697	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	245.1146	H bond donors	0	ACD/LogP	4.93
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.49 g/cm³
SMILES	Brc3ccc2c1ccccc1Cc2c3
STD InChIKey	FXSCJZNMWILAJO-UHFFFAOYAS
Melting Points
112.00	Alfa Aesar
113.50	PHYSPROP

2-bromoisobutyric acid C4H7BrO2^{3, 64}

mp °C	source
Compound Data
Melting point	46.25 °C	319.40 K
CSID	10790335	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	167.0012	H bond donors	1	ACD/LogP	1.20
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.63 g/cm³
SMILES	BrC(C)(C)C(O)=O
STD InChIKey	XXSPGBOGLXKMDU-UHFFFAOYAO
Melting Points
44.00	Alfa Aesar
48.50	PHYSPROP

2-bromomesitylene C9H11Br^{2, 3, 64}

mp °C	source
Compound Data
Melting point	1.00 °C	274.15 K
CSID	21112244	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	199.0876	H bond donors	0	ACD/LogP	4.37
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.29 g/cm³
SMILES	Cc1cc(C)c(Br)c(C)c1
STD InChIKey	RRTLQRYOJOSPEA-UHFFFAOYAY
Melting Points
2.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
2.00	Alfa Aesar
-1.00	PHYSPROP

2-bromonaphthalene C10H7Br^{2, 3, 64}

mp °C	source
Compound Data
Melting point	56.00 °C	329.15 K
CSID	10894	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	207.0666	H bond donors	0	ACD/LogP	4.22
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.48 g/cm³
SMILES	Brc2ccc1c(cccc1)c2
STD InChIKey	APSMUYYLXZULMS-UHFFFAOYAY
Melting Points
54.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
55.00	Alfa Aesar
59.00	PHYSPROP

2-bromophenol C6H5BrO^{2, 3, 32, 64}

mp °C	source
Compound Data
Melting point	5.30 °C	278.45 K
CSID	6974	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	173.0073	H bond donors	1	ACD/LogP	2.47
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.66 g/cm³
SMILES	Oc1ccccc1Br
STD InChIKey	VADKRMSMGWJZCF-UHFFFAOYAR
Melting Points
5.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
5.00	Alfa Aesar
5.60	DrugBank
5.60	PHYSPROP

2-bromostyrene C8H7Br^{3, 64}

mp °C	source
Compound Data
Melting point	-52.75 °C	220.40 K
CSID	15432	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	183.0452	H bond donors	0	ACD/LogP	3.58
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.39 g/cm³
SMILES	C=Cc1ccccc1Br
STD InChIKey	SSZOCHFYWWVSAI-UHFFFAOYAV
Melting Points
-53.00	Alfa Aesar
-52.50	PHYSPROP

2-bromotoluene C7H7Br^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-27.60 °C	245.55 K
CSID	13875320	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	171.0345	H bond donors	0	ACD/LogP	3.45
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.40 g/cm³
SMILES	Cc1ccccc1Br
STD InChIKey	QSSXJPIWXQTSIX-UHFFFAOYAF
Melting Points
-27.00	Alfa Aesar
-28.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-27.80	PHYSPROP

2-butoxyethanol C6H14O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-76.27 °C	196.88 K
CSID	13836399	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	118.1742	H bond donors	1	ACD/LogP	0.80
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.90 g/cm³
SMILES	CCCCOCCO
STD InChIKey	POAOYUHQDCAZBD-UHFFFAOYAB
Melting Points
-79.00	Alfa Aesar
-75.00	Oxford University MSDS
-74.80	PHYSPROP

2-butyn-1-ol C4H6O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-2.13 °C	271.02 K
CSID	12450	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	70.0898	H bond donors	1	ACD/LogP	0.12
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.93 g/cm³
SMILES	C(#CCO)C
STD InChIKey	NEEDEQSZOUAJMU-UHFFFAOYAV
Melting Points
-2.00	Alfa Aesar
-2.20	Oxford University MSDS
-2.20	PHYSPROP

2-butyne C4H6^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-32.10 °C	241.05 K
CSID	9990	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	54.0904	H bond donors	0	ACD/LogP	1.46
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.69 g/cm³
SMILES	C(#CC)C
STD InChIKey	XNMQEEKYCVKGBD-UHFFFAOYAO
Melting Points
-32.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-32.00	Alfa Aesar
-32.30	PHYSPROP

2-butynoic acid C4H4O2^{3, 64}

mp °C	source
Compound Data
Melting point	77.50 °C	350.65 K
CSID	61810	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	84.0734	H bond donors	1	ACD/LogP	0.85
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.16 g/cm³
SMILES	O=C(C#CC)O
STD InChIKey	LUEHNHVFDCZTGL-UHFFFAOYAN
Melting Points
77.00	Alfa Aesar
78.00	PHYSPROP

2-carboxyphenyl phosphate C7H7O6P^{3, 9, 48, 64}

mp °C	source
Compound Data
Melting point	167.25 °C	440.40 K
CSID	3300	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	218.1006	H bond donors	3	ACD/LogP	-0.32
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.70 g/cm³
SMILES	O=P(Oc1ccccc1C(=O)O)(O)O
STD InChIKey	FFKUDWZICMJVPA-UHFFFAOYAO
Melting Points
164.00	Alfa Aesar
168.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
168.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
169.00	PHYSPROP

2-chloro-1,3-dimethylbenzene C8H9Cl^{3, 64}

mp °C	source
Compound Data
Melting point	-35.50 °C	237.65 K
CSID	13875381	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	140.6101	H bond donors	0	ACD/LogP	3.73
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.05 g/cm³
SMILES	Cc1cccc(C)c1Cl
STD InChIKey	VDXLAYAQGYCQEO-UHFFFAOYAL
Melting Points
-36.00	Alfa Aesar
-35.00	PHYSPROP

2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene C7H2ClF3N2O4^{3, 61, 64}

mp °C	source
Compound Data
Melting point	56.67 °C	329.82 K
CSID	9426	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	270.55	H bond donors	0	ACD/LogP	2.64
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.71 g/cm³
SMILES	O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1Cl)C(F)(F)F
STD InChIKey	HFHAVERNVFNSHL-UHFFFAOYAU
Melting Points
56.00	Alfa Aesar
57.00	Oxford University MSDS
57.00	PHYSPROP

2-chloro-1,3-dinitrobenzene C6H3ClN2O4^{3, 64}

mp °C	source
Compound Data
Melting point	87.00 °C	360.15 K
CSID	21242790	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	202.552	H bond donors	0	ACD/LogP	1.79
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.62 g/cm³
SMILES	O=[N+]([O-])c1cccc([N+]([O-])=O)c1Cl
STD InChIKey	BPPMIQPXQVIZNJ-UHFFFAOYAA
Melting Points
86.00	Alfa Aesar
88.00	PHYSPROP

2-chloro-2-methylbutane C5H11Cl^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-73.38 °C	199.77 K
CSID	55090	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	106.5938	H bond donors	0	ACD/LogP	2.73
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.87 g/cm³
SMILES	ClC(C)(C)CC
STD InChIKey	CRNIHJHMEQZAAS-UHFFFAOYAL
Melting Points
-73.00	Alfa Aesar
-74.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-73.00	Oxford University MSDS
-73.50	PHYSPROP

2-chloro-3-nitrobenzoic acid C7H4ClNO4^{2, 3, 64}

mp °C	source
Compound Data
Melting point	182.83 °C	455.98 K
CSID	18716	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	201.564	H bond donors	1	ACD/LogP	1.76
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.60 g/cm³
SMILES	O=[N+]([O-])c1cccc(C(=O)O)c1Cl
STD InChIKey	JRQDVRIQJJPHEQ-UHFFFAOYAE
Melting Points
181.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
184.00	Alfa Aesar
183.50	PHYSPROP

2-chloro-4-nitrobenzamide C7H5ClN2O3^{3, 64}

mp °C	source
Compound Data
Melting point	171.00 °C	444.15 K
CSID	1991	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	200.5792	H bond donors	2	ACD/LogP	1.10
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.52 g/cm³
SMILES	O=C(c1ccc(cc1Cl)[N+]([O-])=O)N
STD InChIKey	GFGSZUNNBQXGMK-UHFFFAOYAX
Melting Points
170.00	Alfa Aesar
172.00	PHYSPROP

2-chloro-4-nitrobenzoic acid C7H4ClNO4^{2, 3, 64}

mp °C	source
Compound Data
Melting point	140.33 °C	413.48 K
CSID	7168	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	201.564	H bond donors	1	ACD/LogP	2.13
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.60 g/cm³
SMILES	O=C(O)c1ccc(cc1Cl)[N+]([O-])=O
STD InChIKey	QAYNSPOKTRVZRC-UHFFFAOYAQ
Melting Points
139.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
142.00	Alfa Aesar
140.00	PHYSPROP

2-chloro-4-nitrophenol C6H4ClNO3^{2, 3}

mp °C	source
Compound Data
Melting point	108.00 °C	381.15 K
CSID	11577	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	173.5539	H bond donors	1	ACD/LogP	2.22
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.55 g/cm³
SMILES	Clc1cc([N+]([O-])=O)ccc1O
STD InChIKey	BOFRXDMCQRTGII-UHFFFAOYAM
Melting Points
106.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
110.00	Alfa Aesar

2-chloro-5-(trifluoromethyl)pyridine C6H3ClF3N^{3, 64}

mp °C	source
Compound Data
Melting point	32.00 °C	305.15 K
CSID	83365	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	181.5429	H bond donors	0	ACD/LogP	2.31
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.42 g/cm³
SMILES	c1cc(ncc1C(F)(F)F)Cl
STD InChIKey	JFZJMSDDOOAOIV-UHFFFAOYAY
Melting Points
31.00	Alfa Aesar
33.00	PHYSPROP

2-chloro-5-methylaniline C7H8ClN^{2, 3, 64}

mp °C	source
Compound Data
Melting point	30.83 °C	303.98 K
CSID	60136	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	141.5981	H bond donors	2	ACD/LogP	2.37
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.18 g/cm³
SMILES	Clc1ccc(cc1N)C
STD InChIKey	HPSCXFOQUFPEPE-UHFFFAOYAA
Melting Points
31.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
32.00	Alfa Aesar
29.50	PHYSPROP

2-chloro-5-nitroaniline C6H5ClN2O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	119.33 °C	392.48 K
CSID	21272	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	172.5691	H bond donors	2	ACD/LogP	2.40
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.49 g/cm³
SMILES	Clc1ccc([N+]([O-])=O)cc1N
STD InChIKey	KWIXNFOTNVKIGM-UHFFFAOYAZ
Melting Points
118.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
119.00	Alfa Aesar
121.00	PHYSPROP

2-chloro-5-nitrobenzoic acid C7H4ClNO4^{2, 3, 35, 64}

mp °C	source
Compound Data
Melting point	166.50 °C	439.65 K
CSID	16359	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	201.564	H bond donors	1	ACD/LogP	2.02
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.60 g/cm³
SMILES	O=C(O)c1cc(ccc1Cl)[N+]([O-])=O
STD InChIKey	QUEKGYQTRJVEQC-UHFFFAOYAV
Melting Points
166.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
167.00	Alfa Aesar
166.50	EPISuite-ChemSpider
166.50	PHYSPROP

2-chloro-5-nitrotoluene C7H6ClNO2^{3, 64}

mp °C	source
Compound Data
Melting point	42.75 °C	315.90 K
CSID	75176	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	171.581	H bond donors	0	ACD/LogP	3.06
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.32 g/cm³
SMILES	Clc1ccc([N+]([O-])=O)cc1C
STD InChIKey	BGDCQZFFNFXYQC-UHFFFAOYAN
Melting Points
43.00	Alfa Aesar
42.50	PHYSPROP

2-chloro-6-fluorobenzoic acid C7H4ClFO2^{3, 64}

mp °C	source
Compound Data
Melting point	159.00 °C	432.15 K
CSID	61264	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	174.5569	H bond donors	1	ACD/LogP	1.56
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.48 g/cm³
SMILES	O=C(O)c1c(F)cccc1Cl
STD InChIKey	XNTIGDVFBDJLTQ-UHFFFAOYAU
Melting Points
158.00	Alfa Aesar
160.00	PHYSPROP

2-chloro-6-nitrotoluene C7H6ClNO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	36.60 °C	309.75 K
CSID	6484	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	171.581	H bond donors	0	ACD/LogP	3.10
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.32 g/cm³
SMILES	Clc1cccc([N+]([O-])=O)c1C
STD InChIKey	XCSNRORTQRKCHB-UHFFFAOYAH
Melting Points
36.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
36.00	Alfa Aesar
37.80	PHYSPROP

2-chloroacetamide C2H4ClNO^{3, 64}

mp °C	source
Compound Data
Melting point	119.50 °C	392.65 K
CSID	6332	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	93.5123	H bond donors	2	ACD/LogP	-0.85
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.27 g/cm³
SMILES	ClCC(=O)N
STD InChIKey	VXIVSQZSERGHQP-UHFFFAOYAM
Melting Points
118.00	Alfa Aesar
121.00	PHYSPROP

2-chloroacetanilide C8H8ClNO^{3, 64}

mp °C	source
Compound Data
Melting point	88.00 °C	361.15 K
CSID	10322	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	169.6082	H bond donors	1	ACD/LogP	1.28
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.26 g/cm³
SMILES	Clc1ccccc1NC(=O)C
STD InChIKey	KNVQTRVKSOEHPU-UHFFFAOYAW
Melting Points
87.00	Alfa Aesar
89.00	PHYSPROP

2-chloroacrylic acid C3H3ClO2^{3, 64}

mp °C	source
Compound Data
Melting point	65.50 °C	338.65 K
CSID	11242	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	106.5077	H bond donors	1	ACD/LogP	0.43
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.35 g/cm³
SMILES	Cl/C(=C)C(=O)O
STD InChIKey	SZTBMYHIYNGYIA-UHFFFAOYAK
Melting Points
65.00	Alfa Aesar
66.00	PHYSPROP

2-chloroanthraquinone C14H7ClO2^{3, 64}

mp °C	source
Compound Data
Melting point	210.00 °C	483.15 K
CSID	8235	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	242.6572	H bond donors	0	ACD/LogP	4.11
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.42 g/cm³
SMILES	Clc3ccc2C(=O)c1c(cccc1)C(=O)c2c3
STD InChIKey	FPKCTSIVDAWGFA-UHFFFAOYAD
Melting Points
209.00	Alfa Aesar
211.00	PHYSPROP

2-chlorobenzaldehyde C7H5ClO^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	10.60 °C	283.75 K
CSID	21106014	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	140.567	H bond donors	0	ACD/LogP	2.33
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.24 g/cm³
SMILES	O=Cc1ccccc1Cl
STD InChIKey	FPYUJUBAXZAQNL-UHFFFAOYAV
Melting Points
11.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
10.00	Alfa Aesar
9.00	Oxford University MSDS
12.40	PHYSPROP

2-chlorobenzamide C7H6ClNO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	142.67 °C	415.82 K
CSID	62328	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	155.5816	H bond donors	2	ACD/LogP	0.93
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	O=C(c1ccccc1Cl)N
STD InChIKey	RBGDLYUEXLWQBZ-UHFFFAOYAX
Melting Points
143.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
142.00	Alfa Aesar
143.00	PHYSPROP

2-chlorobenzhydrazide C7H7ClN2O^{3, 64}

mp °C	source
Compound Data
Melting point	118.50 °C	391.65 K
CSID	72174	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	170.5963	H bond donors	3	ACD/LogP	0.14
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.32 g/cm³
SMILES	O=C(c1ccccc1Cl)NN
STD InChIKey	KPPNLSKVTKSSTG-UHFFFAOYAQ
Melting Points
118.00	Alfa Aesar
119.00	PHYSPROP

2-chlorobenzoic acid C7H5ClO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	140.30 °C	413.45 K
CSID	8071	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	156.5664	H bond donors	1	ACD/LogP	2.04
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.37 g/cm³
SMILES	O=C(O)c1ccccc1Cl
STD InChIKey	IKCLCGXPQILATA-UHFFFAOYAI
Melting Points
139.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
140.00	Alfa Aesar
142.00	Oxford University MSDS
140.20	PHYSPROP

2-chlorobenzonitrile C7H4ClN^{2, 3, 64}

mp °C	source
Compound Data
Melting point	45.43 °C	318.58 K
CSID	12818	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	137.5664	H bond donors	0	ACD/LogP	2.22
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.23 g/cm³
SMILES	N#Cc1ccccc1Cl
STD InChIKey	NHWQMJMIYICNBP-UHFFFAOYAP
Melting Points
45.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
45.00	Alfa Aesar
46.30	PHYSPROP

2-chlorobenzotrichloride C7H4Cl4^{3, 31, 64}

mp °C	source
Compound Data
Melting point	29.47 °C	302.62 K
CSID	15636	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	229.9187	H bond donors	0	ACD/LogP	3.94
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.50 g/cm³
SMILES	ClC(Cl)(Cl)c1ccccc1Cl
STD InChIKey	MFHPYLFZSCSNST-UHFFFAOYAH
Melting Points
30.00	Alfa Aesar
29.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
29.40	PHYSPROP

2-chlorobenzyl alcohol C7H7ClO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	71.00 °C	344.15 K
CSID	26799	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	142.5829	H bond donors	1	ACD/LogP	1.63
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.24 g/cm³
SMILES	Clc1ccccc1CO
STD InChIKey	MBYQPPXEXWRMQC-UHFFFAOYAN
Melting Points
70.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
70.00	Alfa Aesar
73.00	PHYSPROP

2-chlorobenzyl chloride C7H6Cl2^{3, 64}

mp °C	source
Compound Data
Melting point	-15.00 °C	258.15 K
CSID	11412	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	161.0285	H bond donors	0	ACD/LogP	3.08
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.25 g/cm³
SMILES	ClCc1ccccc1Cl
STD InChIKey	BASMANVIUSSIIM-UHFFFAOYAQ
Melting Points
-13.00	Alfa Aesar
-17.00	PHYSPROP

2-chlorobenzyl cyanide C8H6ClN^{2, 3, 64}

mp °C	source
Compound Data
Melting point	23.67 °C	296.82 K
CSID	21111776	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	151.5929	H bond donors	0	ACD/LogP	2.04
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.19 g/cm³
SMILES	Clc1ccccc1CC#N
STD InChIKey	MRDUURPIPLIGQX-UHFFFAOYAY
Melting Points
24.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
23.00	Alfa Aesar
24.00	PHYSPROP

2-chloroethanol C2H5ClO^{3, 19, 37, 59, 61, 64}

mp °C	source
Compound Data
Melting point	-66.25 °C	206.90 K
CSID	21106015	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	80.5135	H bond donors	1	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.14 g/cm³
SMILES	ClCCO
STD InChIKey	SZIFAVKTNFCBPC-UHFFFAOYAF
Melting Points
-63.00	Alfa Aesar
-67.00	Fisher
-67.50	NIST Web Book
-67.50	PHYSPROP
Values not used in calculating the average melting point
159.50	Chemical Book¹
-89.00	Oxford University MSDS²
1. clearly out of range JCB
2. clearly out of range (4 NIST values) JCB

2-chloroethylphosphonic acid C2H6ClO3P^{3, 64, 64}

mp °C	source
Compound Data
Melting point	72.83 °C	345.98 K
CSID	26031	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	144.494	H bond donors	2	ACD/LogP	-1.42
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.57 g/cm³
SMILES	ClCCP(=O)(O)O
STD InChIKey	UDPGUMQDCGORJQ-UHFFFAOYAQ
Melting Points
70.00	Alfa Aesar
74.50	PHYSPROP
74.00	PHYSPROP

2-chlorolepidine C10H8ClN^{3, 47, 64}

mp °C	source
Compound Data
Melting point	56.95 °C	330.10 K
CSID	62656	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	177.6302	H bond donors	0	ACD/LogP	3.17
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.23 g/cm³
SMILES	Clc1nc2ccccc2c(c1)C
STD InChIKey	PFEIMKNQOIFKSW-UHFFFAOYAZ
Melting Points
55.00	Alfa Aesar
56.85	IUCr
59.00	PHYSPROP

2-chlorophenol C6H5ClO^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	8.20 °C	281.35 K
CSID	13837686	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	128.5563	H bond donors	1	ACD/LogP	2.04
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	Oc1ccccc1Cl
STD InChIKey	ISPYQTSUDJAMAB-UHFFFAOYAM
Melting Points
8.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
8.00	Alfa Aesar
7.00	Oxford University MSDS
9.80	PHYSPROP

2-chlorophenoxyacetic acid C8H7ClO3^{3, 64}

mp °C	source
Compound Data
Melting point	149.25 °C	422.40 K
CSID	11475	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	186.5924	H bond donors	1	ACD/LogP	1.89
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.37 g/cm³
SMILES	Clc1ccccc1OCC(=O)O
STD InChIKey	OPQYFNRLWBWCST-UHFFFAOYAU
Melting Points
150.00	Alfa Aesar
148.50	PHYSPROP

2-chlorophenylacetic acid C8H7ClO2^{2, 3}

mp °C	source
Compound Data
Melting point	95.50 °C	368.65 K
CSID	16208	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	170.593	H bond donors	1	ACD/LogP	2.10
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.32 g/cm³
SMILES	Clc1ccccc1CC(=O)O
STD InChIKey	IUJAAIZKRJJZGQ-UHFFFAOYAB
Melting Points
95.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
96.00	Alfa Aesar

2-chloropropane C3H7Cl^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-117.30 °C	155.85 K
CSID	6121	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	78.5407	H bond donors	0	ACD/LogP	1.85
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.87 g/cm³
SMILES	ClC(C)C
STD InChIKey	ULYZAYCEDJDHCC-UHFFFAOYAB
Melting Points
-117.00	Alfa Aesar
-117.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-118.00	Oxford University MSDS
-117.20	PHYSPROP

2-chloropropene C3H5Cl^{3, 64}

mp °C	source
Compound Data
Melting point	-137.70 °C	135.45 K
CSID	10730	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	76.5248	H bond donors	0	ACD/LogP	1.99
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.91 g/cm³
SMILES	Cl/C(=C)C
STD InChIKey	PNLQPWWBHXMFCA-UHFFFAOYAD
Melting Points
-138.00	Alfa Aesar
-137.40	PHYSPROP

2-chloropyridine C5H4ClN^{3, 64}

mp °C	source
Compound Data
Melting point	-46.25 °C	226.90 K
CSID	7689	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	113.545	H bond donors	0	ACD/LogP	1.40
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.20 g/cm³
SMILES	Clc1ncccc1
STD InChIKey	OKDGRDCXVWSXDC-UHFFFAOYAI
Melting Points
-46.00	Alfa Aesar
-46.50	PHYSPROP

2-chloropyrimidine C4H3ClN2^{3, 64}

mp °C	source
Compound Data
Melting point	66.50 °C	339.65 K
CSID	66996	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	114.533	H bond donors	0	ACD/LogP	0.36
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.30 g/cm³
SMILES	c1cnc(nc1)Cl
STD InChIKey	UNCQVRBWJWWJBF-UHFFFAOYAB
Melting Points
66.00	Alfa Aesar
67.00	PHYSPROP

2-chloroquinoline C9H6ClN^{3, 64}

mp °C	source
Compound Data
Melting point	37.00 °C	310.15 K
CSID	11434	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	163.6036	H bond donors	0	ACD/LogP	2.71
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.27 g/cm³
SMILES	Clc1nc2ccccc2cc1
STD InChIKey	OFUFXTHGZWIDDB-UHFFFAOYAC
Melting Points
36.00	Alfa Aesar
38.00	PHYSPROP

2-chlorostyrene C8H7Cl^{3, 64}

mp °C	source
Compound Data
Melting point	-63.05 °C	210.10 K
CSID	14205	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	138.5942	H bond donors	0	ACD/LogP	3.55
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.09 g/cm³
SMILES	C=Cc1ccccc1Cl
STD InChIKey	ISRGONDNXBCDBM-UHFFFAOYAD
Melting Points
-63.00	Alfa Aesar
-63.10	PHYSPROP

2-chlorothiophene C4H3ClS^{3, 64}

mp °C	source
Compound Data
Melting point	-71.95 °C	201.20 K
CSID	7027	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	118.5846	H bond donors	0	ACD/LogP	2.54
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.30 g/cm³
SMILES	Clc1sccc1
STD InChIKey	GSFNQBFZFXUTBN-UHFFFAOYAH
Melting Points
-72.00	Alfa Aesar
-71.90	PHYSPROP

2-chlorotoluene C7H7Cl^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-35.53 °C	237.62 K
CSID	13875281	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	126.5835	H bond donors	0	ACD/LogP	3.36
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.08 g/cm³
SMILES	Cc1ccccc1Cl
STD InChIKey	IBSQPLPBRSHTTG-UHFFFAOYAU
Melting Points
-36.00	Alfa Aesar
-35.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-35.60	PHYSPROP

2-cyanobenzaldehyde C8H5NO^{3, 7}

mp °C	source
Compound Data
Melting point	106.00 °C	379.15 K
CSID	91446	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	131.1314	H bond donors	0	ACD/LogP	1.45
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.15 g/cm³
SMILES	N#Cc1ccccc1C=O
STD InChIKey	QVTPWONEVZJCCS-UHFFFAOYAO
Melting Points
104.00	Alfa Aesar
108.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

2-cyanobenzamide C8H6N2O^{3, 7}

mp °C	source
Compound Data
Melting point	172.50 °C	445.65 K
CSID	65715	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	146.146	H bond donors	2	ACD/LogP	-0.00
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.24 g/cm³
SMILES	N#Cc1ccccc1C(=O)N
STD InChIKey	STQPCKPKAIRSEL-UHFFFAOYAY
Melting Points
173.00	Alfa Aesar
172.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

2-cyanobiphenyl C13H9N^{7, 64}

mp °C	source
Compound Data
Melting point	39.50 °C	312.65 K
CSID	124512	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	179.2173	H bond donors	0	ACD/LogP	3.18
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.11 g/cm³
SMILES	N#Cc2ccccc2c1ccccc1
STD InChIKey	WLPATYNQCGVFFH-UHFFFAOYAZ
Melting Points
38.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
41.00	PHYSPROP

2-cyanophenol C7H5NO^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	94.88 °C	368.02 K
CSID	11413	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	119.1207	H bond donors	1	ACD/LogP	1.61
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.22 g/cm³
SMILES	N#Cc1ccccc1O
STD InChIKey	CHZCERSEMVWNHL-UHFFFAOYAQ
Melting Points
94.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
94.00	Alfa Aesar
93.50	Oxford University MSDS
98.00	PHYSPROP

2-cyanopyridine C6H4N2^{3, 64}

mp °C	source
Compound Data
Melting point	28.00 °C	301.15 K
CSID	7241	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	104.1094	H bond donors	0	ACD/LogP	0.51
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.12 g/cm³
SMILES	N#Cc1ncccc1
STD InChIKey	FFNVQNRYTPFDDP-UHFFFAOYAF
Melting Points
27.00	Alfa Aesar
29.00	PHYSPROP

2-dodecanone C12H24O^{3, 4, 64}

mp °C	source
Compound Data
Melting point	20.33 °C	293.48 K
CSID	21153	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	184.3184	H bond donors	0	ACD/LogP	4.62
Phase 25 °C	liquid/gas	Rotatable bonds	9	Predicted density	0.82 g/cm³
SMILES	O=C(CCCCCCCCCC)C
STD InChIKey	LSKONYYRONEBKA-UHFFFAOYAA
Melting Points
19.00	Alfa Aesar
21.00	American Petroleum Institute. Research Project 44; Selected ...
21.00	PHYSPROP

2-ethoxy-1-naphthaldehyde C13H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	113.50 °C	386.65 K
CSID	79481	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	200.2332	H bond donors	0	ACD/LogP	3.48
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.14 g/cm³
SMILES	O=Cc1c2c(ccc1OCC)cccc2
STD InChIKey	IMNKQTWVJHODOS-UHFFFAOYAP
Melting Points
112.00	Alfa Aesar
115.00	PHYSPROP

2-ethoxybenzoic acid C9H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	20.35 °C	293.50 K
CSID	60586	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	166.1739	H bond donors	1	ACD/LogP	2.03
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.17 g/cm³
SMILES	O=C(O)c1ccccc1OCC
STD InChIKey	XDZMPRGFOOFSBL-UHFFFAOYAO
Melting Points
20.00	Alfa Aesar
20.70	PHYSPROP

2-ethoxyethyl acetate C6H12O3^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-61.67 °C	211.47 K
CSID	13839109	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	132.1577	H bond donors	0	ACD/LogP	0.45
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.96 g/cm³
SMILES	CC(=O)OCCOCC
STD InChIKey	SVONRAPFKPVNKG-UHFFFAOYAH
Melting Points
-61.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-62.00	Alfa Aesar
-62.00	Oxford University MSDS
-61.70	PHYSPROP

2-ethoxynaphthalene C12H12O^{3, 64}

mp °C	source
Compound Data
Melting point	36.75 °C	309.90 K
CSID	6862	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	172.2231	H bond donors	0	ACD/LogP	3.90
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.05 g/cm³
SMILES	O(c2ccc1c(cccc1)c2)CC
STD InChIKey	GUMOJENFFHZAFP-UHFFFAOYAD
Melting Points
36.00	Alfa Aesar
37.50	PHYSPROP

2-ethoxyphenol C8H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	27.50 °C	300.65 K
CSID	60121	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	138.1638	H bond donors	1	ACD/LogP	1.72
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.08 g/cm³
SMILES	O(c1ccccc1O)CC
STD InChIKey	MOEFFSWKSMRFRQ-UHFFFAOYAO
Melting Points
26.00	Alfa Aesar
29.00	PHYSPROP

2-ethyl anthraquinone C16H12O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	109.17 °C	382.32 K
CSID	6514	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	236.2653	H bond donors	0	ACD/LogP	4.38
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.23 g/cm³
SMILES	O=C2c1c(cccc1)C(=O)c3c2ccc(c3)CC
STD InChIKey	SJEBAWHUJDUKQK-UHFFFAOYAW
Melting Points
109.00	Alfa Aesar
109.00	Oxford University MSDS
109.50	PHYSPROP

2-ethyl-1-butene C6H12^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-131.83 °C	141.32 K
CSID	12430	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	84.1595	H bond donors	0	ACD/LogP	3.45
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.69 g/cm³
SMILES	C=C(/CC)CC
STD InChIKey	RYKZRKKEYSRDNF-UHFFFAOYAG
Melting Points
-132.00	Alfa Aesar
-132.00	American Petroleum Institute. Research Project 44; Selected ...
-131.50	PHYSPROP

2-ethyl-1,4-dimethylbenzene C10H14^{4, 64}

mp °C	source
Compound Data
Melting point	-53.85 °C	219.30 K
CSID	14888	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	4.13
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.87 g/cm³
SMILES	c1c(ccc(c1CC)C)C
STD InChIKey	AXIUBBVSOWPLDA-UHFFFAOYAU
Melting Points
-54.00	American Petroleum Institute. Research Project 44; Selected ...
-53.70	PHYSPROP

2-ethyl-2-methyl-1,3-propanediol C6H14O2^{2, 64}

mp °C	source
Compound Data
Melting point	42.15 °C	315.30 K
CSID	59556	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	118.1742	H bond donors	2	ACD/LogP	0.19
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	0.96 g/cm³
SMILES	OCC(C)(CC)CO
STD InChIKey	VNAWKNVDKFZFSU-UHFFFAOYAD
Melting Points
44.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
40.30	PHYSPROP

2-ethyl-4-methylimidazole C6H10N2^{3, 64}

mp °C	source
Compound Data
Melting point	48.75 °C	321.90 K
CSID	63447	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	110.157	H bond donors	1	ACD/LogP	0.62
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.00 g/cm³
SMILES	n1cc(nc1CC)C
STD InChIKey	ULKLGIFJWFIQFF-UHFFFAOYAC
Melting Points
47.00	Alfa Aesar
50.50	PHYSPROP

2-ethylaniline C8H11N^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-45.83 °C	227.32 K
CSID	13860641	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	121.1796	H bond donors	2	ACD/LogP	1.93
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.97 g/cm³
SMILES	CCc1ccccc1N
STD InChIKey	MLPVBIWIRCKMJV-UHFFFAOYAS
Melting Points
-44.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-47.00	Alfa Aesar
-46.50	PHYSPROP

2-ethylnaphthalene C12H12^{59, 59, 61, 64}

mp °C	source
Compound Data
Melting point	-7.40 °C	265.75 K
CSID	13063	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	156.2237	H bond donors	0	ACD/LogP	4.41
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.00 g/cm³
SMILES	CCc1ccc2ccccc2c1
STD InChIKey	RJTJVVYSTUQWNI-UHFFFAOYAX
Melting Points
-7.45	NIST Web Book
-7.35	NIST Web Book
-7.40	PHYSPROP
Values not used in calculating the average melting point
34.85	NIST Web Book¹
-70.00	Oxford University MSDS²
1. clearly out of range JCB
2. clearly out of range JCB

2-ethylpyridine C7H9N^{3, 64}

mp °C	source
Compound Data
Melting point	-63.05 °C	210.10 K
CSID	7242	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	107.1531	H bond donors	0	ACD/LogP	1.72
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.93 g/cm³
SMILES	n1ccccc1CC
STD InChIKey	NRGGMCIBEHEAIL-UHFFFAOYAU
Melting Points
-63.00	Alfa Aesar
-63.10	PHYSPROP

2-fluoro-4-nitrophenol C6H4FNO3^{3, 64}

mp °C	source
Compound Data
Melting point	120.00 °C	393.15 K
CSID	9442	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	157.0993	H bond donors	1	ACD/LogP	1.70
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.51 g/cm³
SMILES	Fc1cc([N+]([O-])=O)ccc1O
STD InChIKey	ORPHLVJBJOCHBR-UHFFFAOYAU
Melting Points
119.00	Alfa Aesar
121.00	PHYSPROP

2-fluorobenzaldehyde C7H5FO^{3, 64}

mp °C	source
Compound Data
Melting point	-44.75 °C	228.40 K
CSID	21106521	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	124.1124	H bond donors	0	ACD/LogP	1.79
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.18 g/cm³
SMILES	O=Cc1ccccc1F
STD InChIKey	ZWDVQMVZZYIAHO-UHFFFAOYAA
Melting Points
-45.00	Alfa Aesar
-44.50	PHYSPROP

2-fluorobenzamide C7H6FNO^{3, 64}

mp °C	source
Compound Data
Melting point	117.00 °C	390.15 K
CSID	61279	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	139.127	H bond donors	2	ACD/LogP	0.64
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.24 g/cm³
SMILES	O=C(c1ccccc1F)N
STD InChIKey	KGGHWIKBOIQEAJ-UHFFFAOYAW
Melting Points
116.00	Alfa Aesar
118.00	PHYSPROP

2-fluorobenzoic acid C7H5FO2^{3, 64}

mp °C	source
Compound Data
Melting point	125.25 °C	398.40 K
CSID	9547	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	140.1118	H bond donors	1	ACD/LogP	1.86
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.32 g/cm³
SMILES	O=C(O)c1ccccc1F
STD InChIKey	NSTREUWFTAOOKS-UHFFFAOYAK
Melting Points
124.00	Alfa Aesar
126.50	PHYSPROP

2-fluorobenzoyl chloride C7H4ClFO^{3, 64}

mp °C	source
Compound Data
Melting point	4.50 °C	277.65 K
CSID	9425	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	158.5575	H bond donors	0	ACD/LogP	1.84
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.32 g/cm³
SMILES	O=C(Cl)c1ccccc1F
STD InChIKey	RAAGZOYMEQDCTD-UHFFFAOYAQ
Melting Points
5.00	Alfa Aesar
4.00	PHYSPROP

2-fluorobiphenyl C12H9F^{3, 61, 64}

mp °C	source
Compound Data
Melting point	73.67 °C	346.82 K
CSID	60900	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	172.1983	H bond donors	0	ACD/LogP	4.48
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.08 g/cm³
SMILES	Fc2ccccc2c1ccccc1
STD InChIKey	KLECYOQFQXJYBC-UHFFFAOYAW
Melting Points
74.00	Alfa Aesar
73.50	Oxford University MSDS
73.50	PHYSPROP

2-fluoroethanol C2H5FO^{3, 64}

mp °C	source
Compound Data
Melting point	-26.70 °C	246.45 K
CSID	9354	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	64.0589	H bond donors	1	ACD/LogP	-0.47
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.99 g/cm³
SMILES	FCCO
STD InChIKey	GGDYAKVUZMZKRV-UHFFFAOYAT
Melting Points
-27.00	Alfa Aesar
-26.40	PHYSPROP

2-fluorophenol C6H5FO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	15.37 °C	288.52 K
CSID	9326	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	112.1017	H bond donors	1	ACD/LogP	1.71
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.22 g/cm³
SMILES	Fc1ccccc1O
STD InChIKey	HFHFGHLXUCOHLN-UHFFFAOYAV
Melting Points
15.00	Alfa Aesar
15.00	Oxford University MSDS
16.10	PHYSPROP

2-formylbenzoic acid C8H6O3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	98.00 °C	371.15 K
CSID	8099	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	150.1314	H bond donors	1	ACD/LogP	0.50
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.32 g/cm³
SMILES	c1ccc(c(c1)C=O)C(=O)O
STD InChIKey	DYNFCHNNOHNJFG-UHFFFAOYAX
Melting Points
97.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
99.00	Alfa Aesar
98.00	PHYSPROP

2-furaldehyde C5H4O2^{3, 35, 61, 64}

mp °C	source
Compound Data
Melting point	-37.15 °C	236.00 K
CSID	13863629	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	96.0841	H bond donors	0	ACD/LogP	0.71
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.15 g/cm³
SMILES	c1cc(oc1)C=O
STD InChIKey	HYBBIBNJHNGZAN-UHFFFAOYAD
Melting Points
-38.00	Alfa Aesar
-36.50	EPISuite-ChemSpider
-36.00	Oxford University MSDS
-38.10	PHYSPROP

2-furoic acid C5H4O3^{3, 35, 64}

mp °C	source
Compound Data
Melting point	132.33 °C	405.48 K
CSID	10251740	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	112.0835	H bond donors	1	ACD/LogP	0.64
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.32 g/cm³
SMILES	OC(=O)c1ccco1
STD InChIKey	SMNDYUVBFMFKNZ-UHFFFAOYAH
Melting Points
130.00	Alfa Aesar
133.50	EPISuite-ChemSpider
133.50	PHYSPROP

2-furoic acid hydrazide C5H6N2O2^{3, 48}

mp °C	source
Compound Data
Melting point	79.50 °C	352.65 K
CSID	17687	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	126.1133	H bond donors	3	ACD/LogP	-0.59
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.26 g/cm³
SMILES	O=C(NN)c1occc1
STD InChIKey	SKTSVWWOAIAIKI-UHFFFAOYAV
Melting Points
79.00	Alfa Aesar
80.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

2-furoyl chloride C5H3ClO2^{3, 64, 64}

mp °C	source
Compound Data
Melting point	-1.67 °C	271.48 K
CSID	13861158	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	130.5291	H bond donors	0	ACD/LogP	1.37
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.32 g/cm³
SMILES	ClC(=O)c1ccco1
STD InChIKey	OFTKFKYVSBNYEC-UHFFFAOYAN
Melting Points
-1.00	Alfa Aesar
-2.00	PHYSPROP
-2.00	PHYSPROP

2-hexyne C6H10^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-89.87 °C	183.28 K
CSID	31016	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	82.1436	H bond donors	0	ACD/LogP	2.52
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.74 g/cm³
SMILES	C(#CCCC)C
STD InChIKey	MELUCTCJOARQQG-UHFFFAOYAT
Melting Points
-90.00	Alfa Aesar
-90.00	American Petroleum Institute. Research Project 44; Selected ...
-89.60	PHYSPROP

2-hexynoic acid C6H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	26.00 °C	299.15 K
CSID	287294	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	112.1265	H bond donors	1	ACD/LogP	1.92
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.06 g/cm³
SMILES	O=C(C#CCCC)O
STD InChIKey	AKYAUBWOTZJUBI-UHFFFAOYAU
Melting Points
25.00	Alfa Aesar
27.00	PHYSPROP

2-hydroxy-1-naphthaldehyde C11H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	81.00 °C	354.15 K
CSID	12291	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	172.18	H bond donors	1	ACD/LogP	2.84
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.29 g/cm³
SMILES	O=Cc1c2c(ccc1O)cccc2
STD InChIKey	NTCCNERMXRIPTR-UHFFFAOYAU
Melting Points
79.00	Alfa Aesar
83.00	PHYSPROP

2-hydroxy-3-methoxybenzaldehyde C8H8O3^{3, 35, 61, 64}

mp °C	source
Compound Data
Melting point	42.75 °C	315.90 K
CSID	21105848	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	152.1473	H bond donors	1	ACD/LogP	1.40
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.23 g/cm³
SMILES	Oc1c(cccc1OC)C=O
STD InChIKey	JJVNINGBHGBWJH-UHFFFAOYAB
Melting Points
41.00	Alfa Aesar
44.50	EPISuite-ChemSpider
41.00	Oxford University MSDS
44.50	PHYSPROP

2-hydroxy-3-methoxybenzoic acid C8H8O4^{3, 64}

mp °C	source
Compound Data
Melting point	151.50 °C	424.65 K
CSID	63328	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	168.1467	H bond donors	2	ACD/LogP	1.98
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.35 g/cm³
SMILES	O=C(O)c1cccc(OC)c1O
STD InChIKey	AUZQQIPZESHNMG-UHFFFAOYAG
Melting Points
152.00	Alfa Aesar
151.00	PHYSPROP

2-hydroxy-4-methoxybenzophenone C14H12O3^{3, 64}

mp °C	source
Compound Data
Melting point	64.75 °C	337.90 K
CSID	4471	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	228.2433	H bond donors	1	ACD/LogP	3.64
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.20 g/cm³
SMILES	O=C(c1ccc(OC)cc1O)c2ccccc2
STD InChIKey	DXGLGDHPHMLXJC-UHFFFAOYAX
Melting Points
64.00	Alfa Aesar
65.50	PHYSPROP

2-hydroxy-4-octyloxybenzophenone C21H26O3^{3, 64}

mp °C	source
Compound Data
Melting point	48.25 °C	321.40 K
CSID	15020	H bond acceptors	3	Rule of 5 violations	1
Molecular weight	326.4293	H bond donors	1	ACD/LogP	7.36
Phase 25 °C	solid	Rotatable bonds	11	Predicted density	1.07 g/cm³
SMILES	O=C(c1ccc(OCCCCCCCC)cc1O)c2ccccc2
STD InChIKey	QUAMTGJKVDWJEQ-UHFFFAOYAM
Melting Points
48.00	Alfa Aesar
48.50	PHYSPROP

2-hydroxy-5-methylacetophenone C9H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	48.50 °C	321.65 K
CSID	14340	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	150.1745	H bond donors	1	ACD/LogP	2.42
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.11 g/cm³
SMILES	O=C(c1cc(ccc1O)C)C
STD InChIKey	YNPDFBFVMJNGKZ-UHFFFAOYAB
Melting Points
47.00	Alfa Aesar
50.00	PHYSPROP

2-hydroxy-5-nitrobenzaldehyde C7H5NO4^{3, 64}

mp °C	source
Compound Data
Melting point	127.00 °C	400.15 K
CSID	60173	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	167.1189	H bond donors	1	ACD/LogP	2.08
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.50 g/cm³
SMILES	O=Cc1cc(ccc1O)[N+]([O-])=O
STD InChIKey	IHFRMUGEILMHNU-UHFFFAOYAV
Melting Points
125.00	Alfa Aesar
129.00	PHYSPROP

2-hydroxy-N-phenylbenzamide C13H11NO2^{3, 64}

mp °C	source
Compound Data
Melting point	136.75 °C	409.90 K
CSID	6610	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	213.2319	H bond donors	2	ACD/LogP	3.27
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.28 g/cm³
SMILES	O=C(c1ccccc1O)Nc2ccccc2
STD InChIKey	WKEDVNSFRWHDNR-UHFFFAOYAI
Melting Points
137.00	Alfa Aesar
136.50	PHYSPROP

2-hydroxyacetophenone C10H8N2^{3, 64}

mp °C	source
Compound Data
Melting point	61.25 °C	334.40 K
CSID	61763	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	156.1839	H bond donors	0	ACD/LogP	1.24
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.11 g/cm³
SMILES	n2ccc(c1ncccc1)cc2
STD InChIKey	RMHQDKYZXJVCME-UHFFFAOYAG
Melting Points
61.00	Alfa Aesar
61.50	PHYSPROP

2-hydroxybenzhydrazide C7H8N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	148.25 °C	421.40 K
CSID	13048	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	152.1506	H bond donors	4	ACD/LogP	0.60
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.32 g/cm³
SMILES	O=C(c1ccccc1O)NN
STD InChIKey	XSXYESVZDBAKKT-UHFFFAOYAC
Melting Points
148.00	Alfa Aesar
148.50	PHYSPROP

2-hydroxybenzophenone C13H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	39.50 °C	312.65 K
CSID	8045	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	198.2173	H bond donors	1	ACD/LogP	3.47
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.19 g/cm³
SMILES	O=C(c1ccccc1O)c2ccccc2
STD InChIKey	HJIAMFHSAAEUKR-UHFFFAOYAQ
Melting Points
39.00	Alfa Aesar
40.00	PHYSPROP

2-hydroxybenzothiazole C7H5NOS^{3, 64}

mp °C	source
Compound Data
Melting point	138.50 °C	411.65 K
CSID	13036	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	151.1857	H bond donors	1	ACD/LogP	1.76
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.37 g/cm³
SMILES	O=C2Sc1ccccc1N2
STD InChIKey	YEDUAINPPJYDJZ-UHFFFAOYAF
Melting Points
138.00	Alfa Aesar
139.00	PHYSPROP

2-hydroxycarbazole C12H9NO^{3, 64}

mp °C	source
Compound Data
Melting point	271.75 °C	544.90 K
CSID	84451	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	183.206	H bond donors	2	ACD/LogP	2.98
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.36 g/cm³
SMILES	Oc3ccc2c1ccccc1nc2c3
STD InChIKey	GWPGDZPXOZATKL-UHFFFAOYAN
Melting Points
272.00	Alfa Aesar
271.50	PHYSPROP

2-hydroxyphenylacetic acid C8H8O3^{3, 48, 64}

mp °C	source
Compound Data
Melting point	147.67 °C	420.82 K
CSID	11476	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	152.1473	H bond donors	2	ACD/LogP	0.77
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.32 g/cm³
SMILES	O=C(O)Cc1ccccc1O
STD InChIKey	CCVYRRGZDBSHFU-UHFFFAOYAL
Melting Points
146.00	Alfa Aesar
149.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
148.00	PHYSPROP

2-hydroxypyridine C5H5NO^{3, 64, 64}

mp °C	source
Compound Data
Melting point	107.53 °C	380.68 K
CSID	8537	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	95.0993	H bond donors	1	ACD/LogP	-0.58
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.11 g/cm³
SMILES	c1cc[nH]c(=O)c1
STD InChIKey	UBQKCCHYAOITMY-UHFFFAOYAK
Melting Points
107.00	Alfa Aesar
107.80	PHYSPROP
107.80	PHYSPROP

2-hydroxytoluene C7H8O^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	31.45 °C	304.60 K
CSID	13835772	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	108.1378	H bond donors	1	ACD/LogP	1.96
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.04 g/cm³
SMILES	Cc1ccccc1O
STD InChIKey	QWVGKYWNOKOFNN-UHFFFAOYAS
Melting Points
32.00	Alfa Aesar
31.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
33.00	Oxford University MSDS
29.80	PHYSPROP

2-indanone C9H8O^{3, 64}

mp °C	source
Compound Data
Melting point	56.50 °C	329.65 K
CSID	11488	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	132.1592	H bond donors	0	ACD/LogP	1.23
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.15 g/cm³
SMILES	O=C2Cc1ccccc1C2
STD InChIKey	UMJJFEIKYGFCAT-UHFFFAOYAK
Melting Points
54.00	Alfa Aesar
59.00	PHYSPROP

2-iodaniline C6H6IN^{2, 3, 64}

mp °C	source
Compound Data
Melting point	56.50 °C	329.65 K
CSID	11500	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	219.023	H bond donors	2	ACD/LogP	2.30
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.92 g/cm³
SMILES	Ic1ccccc1N
STD InChIKey	UBPDKIDWEADHPP-UHFFFAOYAT
Melting Points
58.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
55.00	Alfa Aesar
56.50	PHYSPROP

2-iodo-1,3-dimethylbenzene C8H9I^{7, 64}

mp °C	source
Compound Data
Melting point	11.10 °C	284.25 K
CSID	62314	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	232.0615	H bond donors	0	ACD/LogP	4.17
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.61 g/cm³
SMILES	Ic1c(cccc1C)C
STD InChIKey	QTUGGVBKWIYQSS-UHFFFAOYAW
Melting Points
11.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
11.20	PHYSPROP

2-iodo-2-methylpropane C4H9I^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-38.05 °C	235.10 K
CSID	10733	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	184.0187	H bond donors	0	ACD/LogP	2.73
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.62 g/cm³
SMILES	IC(C)(C)C
STD InChIKey	ANGGPYSFTXVERY-UHFFFAOYAE
Melting Points
-38.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-38.00	Alfa Aesar
-38.00	Oxford University MSDS
-38.20	PHYSPROP

2-iodoacetamide C2H4INO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	94.00 °C	367.15 K
CSID	3596	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	184.9637	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.28 g/cm³
SMILES	C(C(=O)N)I
STD InChIKey	PGLTVOMIXTUURA-UHFFFAOYAE
Melting Points
93.50	Alfa Aesar
94.00	Oxford University MSDS
94.50	PHYSPROP
Values not used in calculating the average melting point
-94.00	Alfa Aesar¹
1. sign inversion JCB

2-iodobenzoic acid C7H5IO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	162.38 °C	435.52 K
CSID	6675	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	248.0179	H bond donors	1	ACD/LogP	2.16
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.00 g/cm³
SMILES	O=C(O)c1ccccc1I
STD InChIKey	CJNZAXGUTKBIHP-UHFFFAOYAT
Melting Points
162.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
162.00	Alfa Aesar
162.50	Oxford University MSDS
163.00	PHYSPROP

2-iodobenzyl alcohol C7H7IO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	91.67 °C	364.82 K
CSID	96816	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	234.0343	H bond donors	1	ACD/LogP	2.07
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.87 g/cm³
SMILES	Ic1ccccc1CO
STD InChIKey	WZCXOBMFBKSSFA-UHFFFAOYAP
Melting Points
92.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
91.00	Alfa Aesar
92.00	PHYSPROP

2-iodophenol C6H5IO^{3, 7, 56, 61, 64, 72}

mp °C	source
Compound Data
Melting point	40.83 °C	313.98 K
CSID	10328	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	220.0078	H bond donors	1	ACD/LogP	2.65
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.00 g/cm³
SMILES	Ic1ccccc1O
STD InChIKey	KQDJTBPASNJQFQ-UHFFFAOYAN
Melting Points
40.00	Alfa Aesar
42.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
43.00	Merck Index
38.50	Oxford University MSDS
43.00	PHYSPROP
38.50	Sigma-Aldrich

2-isopropyl-1-methyl-5-nitroimidazole C7H11N3O2^{64, 70}

mp °C	source
Compound Data
Melting point	60.50 °C	333.65 K
CSID	25097	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	169.1811	H bond donors	0	ACD/LogP	1.19
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.25 g/cm³
SMILES	[O-][N+](=O)c1cnc(n1C)C(C)C
STD InChIKey	NTAFJUSDNOSFFY-UHFFFAOYAB
Melting Points
60.00	PHYSPROP
61.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

2-isopropylnaphthalene C13H14^{3, 64}

mp °C	source
Compound Data
Melting point	14.25 °C	287.40 K
CSID	15410	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	170.2503	H bond donors	0	ACD/LogP	4.79
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.98 g/cm³
SMILES	c12ccccc1ccc(c2)C(C)C
STD InChIKey	TVYVQNHYIHAJTD-UHFFFAOYAA
Melting Points
14.00	Alfa Aesar
14.50	PHYSPROP

2-isopropylphenol C9H12O^{2, 2, 3, 64}

mp °C	source
Compound Data
Melting point	15.62 °C	288.77 K
CSID	6677	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	136.191	H bond donors	1	ACD/LogP	2.82
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.99 g/cm³
SMILES	Oc1ccccc1C(C)C
STD InChIKey	CRBJBYGJVIBWIY-UHFFFAOYAA
Melting Points
16.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
16.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
15.00	Alfa Aesar
15.50	PHYSPROP

2-ketoglutaric acid C5H6O5^{3, 35, 64}

mp °C	source
Compound Data
Melting point	115.33 °C	388.48 K
CSID	50	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	146.0981	H bond donors	2	ACD/LogP	-1.43
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.50 g/cm³
SMILES	O=C(O)C(=O)CCC(=O)O
STD InChIKey	KPGXRSRHYNQIFN-UHFFFAOYAN
Melting Points
115.00	Alfa Aesar
115.50	EPISuite-ChemSpider
115.50	PHYSPROP

2-mercapto-4-methylthiazole C4H5NS2^{3, 64}

mp °C	source
Compound Data
Melting point	88.65 °C	361.80 K
CSID	1013221	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	131.2192	H bond donors	1	ACD/LogP	1.48
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.36 g/cm³
SMILES	S=C1S\C=C(/N1)C
STD InChIKey	NLHAIPFBNQZTMY-UHFFFAOYAK
Melting Points
88.00	Alfa Aesar
89.30	PHYSPROP

2-mercapto-5-methyl-1,3,4-thiadiazole C3H4N2S2^{3, 48}

mp °C	source
Compound Data
Melting point	185.50 °C	458.65 K
CSID	1414905	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	132.2073	H bond donors	1	ACD/LogP	-0.26
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.58 g/cm³
SMILES	S=C1S\C(=N/N1)C
STD InChIKey	FPVUWZFFEGYCGB-UHFFFAOYAO
Melting Points
184.00	Alfa Aesar
187.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

2-mercaptoimidazole C3H4N2S^{3, 64}

mp °C	source
Compound Data
Melting point	227.25 °C	500.40 K
CSID	1013196	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	100.1423	H bond donors	2	ACD/LogP	0.21
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.36 g/cm³
SMILES	S=C1N\C=C/N1
STD InChIKey	OXFSTTJBVAAALW-UHFFFAOYAJ
Melting Points
225.00	Alfa Aesar
229.50	PHYSPROP

2-mercaptothiazoline C3H5NS2^{3, 64}

mp °C	source
Compound Data
Melting point	105.50 °C	378.65 K
CSID	2005898	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	119.2085	H bond donors	1	ACD/LogP	0.82
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.38 g/cm³
SMILES	S=C1SCCN1
STD InChIKey	WGJCBBASTRWVJL-UHFFFAOYAV
Melting Points
105.00	Alfa Aesar
106.00	PHYSPROP

2-methoxy-1-naphthaldehyde C12H10O2^{3, 3}

mp °C	source
Compound Data
Melting point	83.50 °C	356.65 K
CSID	71672	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	186.2066	H bond donors	0	ACD/LogP	2.95
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	O=Cc1c2c(ccc1OC)cccc2
STD InChIKey	YIQGLTKAOHRZOL-UHFFFAOYAN
Melting Points
84.00	Alfa Aesar
83.00	Alfa Aesar

2-methoxy-4-methylphenol C8H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	5.75 °C	278.90 K
CSID	21105936	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	138.1638	H bond donors	1	ACD/LogP	1.65
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.08 g/cm³
SMILES	Oc1ccc(C)cc1OC
STD InChIKey	PETRWTHZSKVLRE-UHFFFAOYAK
Melting Points
6.00	Alfa Aesar
5.50	PHYSPROP

2-methoxy-4-nitroaniline C7H8N2O3^{3, 64}

mp °C	source
Compound Data
Melting point	140.50 °C	413.65 K
CSID	7060	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	168.15	H bond donors	2	ACD/LogP	1.85
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.32 g/cm³
SMILES	[O-][N+](=O)c1cc(OC)c(N)cc1
STD InChIKey	GVBHRNIWBGTNQA-UHFFFAOYAF
Melting Points
140.00	Alfa Aesar
141.00	PHYSPROP

2-methoxy-5-chloroaniline C7H8ClNO^{2, 3}

mp °C	source
Compound Data
Melting point	82.50 °C	355.65 K
CSID	60129	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	157.5975	H bond donors	2	ACD/LogP	2.06
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.23 g/cm³
SMILES	Clc1cc(c(OC)cc1)N
STD InChIKey	WBSMIPLNPSCJFS-UHFFFAOYAK
Melting Points
83.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
82.00	Alfa Aesar

2-methoxy-5-nitroaniline C7H8N2O3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	117.67 °C	390.82 K
CSID	7167	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	168.15	H bond donors	2	ACD/LogP	1.69
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.32 g/cm³
SMILES	[O-][N+](=O)c1ccc(OC)c(N)c1
STD InChIKey	NIPDVSLAMPAWTP-UHFFFAOYAL
Melting Points
117.00	Alfa Aesar
118.00	Oxford University MSDS
118.00	PHYSPROP

2-methoxyaniline C7H9NO^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	5.80 °C	278.95 K
CSID	13860775	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	123.1525	H bond donors	2	ACD/LogP	1.09
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.06 g/cm³
SMILES	Nc1ccccc1OC
STD InChIKey	VMPITZXILSNTON-UHFFFAOYAW
Melting Points
6.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
6.00	Alfa Aesar
5.00	Oxford University MSDS
6.20	PHYSPROP

2-methoxybenzaldehyde C8H8O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	37.50 °C	310.65 K
CSID	21111781	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	136.1479	H bond donors	0	ACD/LogP	1.72
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.09 g/cm³
SMILES	COc1ccccc1C=O
STD InChIKey	PKZJLOCLABXVMC-UHFFFAOYAR
Melting Points
38.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
37.00	Alfa Aesar
37.50	PHYSPROP

2-methoxybenzoic acid C8H8O3^{2, 3, 35, 64}

mp °C	source
Compound Data
Melting point	100.50 °C	373.65 K
CSID	10892	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	152.1473	H bond donors	1	ACD/LogP	1.50
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	O=C(O)c1ccccc1OC
STD InChIKey	ILUJQPXNXACGAN-UHFFFAOYAY
Melting Points
99.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
101.00	Alfa Aesar
101.00	EPISuite-ChemSpider
101.00	PHYSPROP

2-methoxybenzophenone C14H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	39.00 °C	312.15 K
CSID	68220	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	212.2439	H bond donors	0	ACD/LogP	3.15
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.11 g/cm³
SMILES	O=C(c1ccccc1OC)c2ccccc2
STD InChIKey	CSUUDNFYSFENAE-UHFFFAOYAU
Melting Points
37.00	Alfa Aesar
41.00	PHYSPROP

2-methoxybiphenyl C13H12O^{3, 7, 64}

mp °C	source
Compound Data
Melting point	30.00 °C	303.15 K
CSID	6574	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	184.2338	H bond donors	0	ACD/LogP	3.64
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.03 g/cm³
SMILES	O(c2ccccc2c1ccccc1)C
STD InChIKey	NLWCWEGVNJVLAX-UHFFFAOYAF
Melting Points
30.00	Alfa Aesar
31.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
29.00	PHYSPROP

2-methoxyethanol C3H8O2^{2, 3, 32, 61, 64}

mp °C	source
Compound Data
Melting point	-85.04 °C	188.11 K
CSID	7728	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	76.0944	H bond donors	1	ACD/LogP	-0.80
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.93 g/cm³
SMILES	OCCOC
STD InChIKey	XNWFRZJHXBZDAG-UHFFFAOYAC
Melting Points
-85.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-85.00	Alfa Aesar
-85.10	DrugBank
-85.00	Oxford University MSDS
-85.10	PHYSPROP

2-methoxyethyl acetate C5H10O3^{2, 64}

mp °C	source
Compound Data
Melting point	-65.05 °C	208.10 K
CSID	13864773	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	118.1311	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.98 g/cm³
SMILES	CC(=O)OCCOC
STD InChIKey	XLLIQLLCWZCATF-UHFFFAOYAF
Melting Points
-65.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-65.10	PHYSPROP

2-methoxyhydroquinone C7H8O3^{3, 64}

mp °C	source
Compound Data
Melting point	89.50 °C	362.65 K
CSID	63180	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	140.1366	H bond donors	2	ACD/LogP	0.71
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.27 g/cm³
SMILES	COc1cc(ccc1O)O
STD InChIKey	LAQYHRQFABOIFD-UHFFFAOYAC
Melting Points
89.00	Alfa Aesar
90.00	PHYSPROP

2-methoxynaphthalene C11H10O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	73.17 °C	346.32 K
CSID	6852	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	158.1965	H bond donors	0	ACD/LogP	3.36
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.07 g/cm³
SMILES	O(c2ccc1c(cccc1)c2)C
STD InChIKey	LUZDYPLAQQGJEA-UHFFFAOYAR
Melting Points
72.00	Alfa Aesar
74.00	Oxford University MSDS
73.50	PHYSPROP

2-methoxyphenyl benzoate C14H12O3^{3, 64}

mp °C	source
Compound Data
Melting point	58.25 °C	331.40 K
CSID	61569	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	228.2433	H bond donors	0	ACD/LogP	3.52
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.16 g/cm³
SMILES	O=C(Oc1ccccc1OC)c2ccccc2
STD InChIKey	IZYQCDNLUPLXOO-UHFFFAOYAC
Melting Points
59.00	Alfa Aesar
57.50	PHYSPROP

2-methoxyphenylacetonitrile C9H9NO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	67.93 °C	341.08 K
CSID	73531	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	147.1739	H bond donors	0	ACD/LogP	1.36
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.05 g/cm³
SMILES	N#CCc1ccccc1OC
STD InChIKey	DWJKILXTMUGXOU-UHFFFAOYAZ
Melting Points
66.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
68.00	Alfa Aesar
69.80	PHYSPROP

2-methyl benzyl chloride C8H9Cl^{3, 61}

mp °C	source
Compound Data
Melting point	0.00 °C	273.15 K
CSID	21106134	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	140.6101	H bond donors	0	ACD/LogP	2.95
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.05 g/cm³
SMILES	Cc1ccccc1CCl
STD InChIKey	VQRBXYBBGHOGFT-UHFFFAOYAS
Melting Points
2.00	Alfa Aesar
-2.00	Oxford University MSDS

2-methyl-1-butene C5H10^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-137.38 °C	135.77 K
CSID	10766	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	70.1329	H bond donors	0	ACD/LogP	2.92
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.66 g/cm³
SMILES	C=C(/C)CC
STD InChIKey	MHNNAWXXUZQSNM-UHFFFAOYAQ
Melting Points
-137.00	Alfa Aesar
-138.00	American Petroleum Institute. Research Project 44; Selected ...
-137.00	Oxford University MSDS
-137.50	PHYSPROP

2-methyl-1-hexene C7H14^{4, 64}

mp °C	source
Compound Data
Melting point	-102.90 °C	170.25 K
CSID	21073	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	98.1861	H bond donors	0	ACD/LogP	3.99
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.71 g/cm³
SMILES	C=C(/C)CCCC
STD InChIKey	IRUDSQHLKGNCGF-UHFFFAOYAD
Melting Points
-103.00	American Petroleum Institute. Research Project 44; Selected ...
-102.80	PHYSPROP

2-methyl-1-nitroanthraquinone C15H9NO4^{48, 64}

mp °C	source
Compound Data
Melting point	269.25 °C	542.40 K
CSID	29156	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	267.2363	H bond donors	0	ACD/LogP	3.67
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.43 g/cm³
SMILES	[O-][N+](=O)c3c(ccc2C(=O)c1ccccc1C(=O)c23)C
STD InChIKey	FYXKXZFTZBYYNP-UHFFFAOYAD
Melting Points
268.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
270.50	PHYSPROP

2-methyl-1-octene C9H18^{4, 64}

mp °C	source
Compound Data
Melting point	-77.90 °C	195.25 K
CSID	70705	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	126.2392	H bond donors	0	ACD/LogP	5.05
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.73 g/cm³
SMILES	C=C(/C)CCCCCC
STD InChIKey	FBEDQPGLIKZGIN-UHFFFAOYAQ
Melting Points
-78.00	American Petroleum Institute. Research Project 44; Selected ...
-77.80	PHYSPROP

2-methyl-1-pentene C6H12^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-135.90 °C	137.25 K
CSID	12446	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	84.1595	H bond donors	0	ACD/LogP	3.45
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.69 g/cm³
SMILES	C=C(/C)CCC
STD InChIKey	WWUVJRULCWHUSA-UHFFFAOYAW
Melting Points
-136.00	Alfa Aesar
-136.00	American Petroleum Institute. Research Project 44; Selected ...
-135.70	PHYSPROP

2-methyl-1,3-dinitrobenzene C7H6N2O4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	64.50 °C	337.65 K
CSID	11320	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	182.1335	H bond donors	0	ACD/LogP	1.98
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.41 g/cm³
SMILES	Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
STD InChIKey	XTRDKALNCIHHNI-UHFFFAOYAI
Melting Points
65.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
62.00	Alfa Aesar
65.00	Oxford University MSDS
66.00	PHYSPROP

2-methyl-2-butanol C5H12O^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-9.70 °C	263.45 K
CSID	6165	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	88.1482	H bond donors	1	ACD/LogP	1.04
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.81 g/cm³
SMILES	OC(C)(C)CC
STD InChIKey	MSXVEPNJUHWQHW-UHFFFAOYAG
Melting Points
-12.00	Alfa Aesar
-8.00	American Petroleum Institute. Research Project 44; Selected ...
-9.10	PHYSPROP

2-methyl-2-butene C5H10^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-133.93 °C	139.22 K
CSID	10113	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	70.1329	H bond donors	0	ACD/LogP	2.92
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.67 g/cm³
SMILES	C(=C(\C)C)\C
STD InChIKey	BKOOMYPCSUNDGP-UHFFFAOYAE
Melting Points
-134.00	Alfa Aesar
-134.00	American Petroleum Institute. Research Project 44; Selected ...
-134.00	Oxford University MSDS
-133.70	PHYSPROP

2-methyl-2-heptanol C8H18O^{64, 82}

mp °C	source
Compound Data
Melting point	-50.20 °C	222.95 K
CSID	11741	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	130.2279	H bond donors	1	ACD/LogP	2.63
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.82 g/cm³
SMILES	OC(C)(C)CCCCC
STD InChIKey	ACBMYYVZWKYLIP-UHFFFAOYAE
Melting Points
-50.40	PHYSPROP
-50.00	Wilhoit R. C. Physical and Thermodynamic Properties of Aliph...

2-methyl-2-hexene C7H14^{4, 4, 64}

mp °C	source
Compound Data
Melting point	-130.13 °C	143.02 K
CSID	16689	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	98.1861	H bond donors	0	ACD/LogP	3.98
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.71 g/cm³
SMILES	C(=C\CCC)(\C)C
STD InChIKey	BWEKDYGHDCHWEN-UHFFFAOYAR
Melting Points
-130.00	American Petroleum Institute. Research Project 44; Selected ...
-130.00	American Petroleum Institute. Research Project 44; Selected ...
-130.40	PHYSPROP

2-methyl-2-nitro-1,3-propanediol C4H9NO4^{3, 64}

mp °C	source
Compound Data
Melting point	150.05 °C	423.20 K
CSID	6235	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	135.1186	H bond donors	2	ACD/LogP	0.14
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.32 g/cm³
SMILES	[O-][N+](=O)C(C)(CO)CO
STD InChIKey	LOTYADDQWWVBDJ-UHFFFAOYAT
Melting Points
150.00	Alfa Aesar
150.10	PHYSPROP

2-methyl-2-pentanol C6H14O^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-102.67 °C	170.48 K
CSID	11056	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	102.1748	H bond donors	1	ACD/LogP	1.57
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.82 g/cm³
SMILES	OC(C)(C)CCC
STD InChIKey	WFRBDWRZVBPBDO-UHFFFAOYAE
Melting Points
-103.00	Alfa Aesar
-102.00	American Petroleum Institute. Research Project 44; Selected ...
-103.00	PHYSPROP

2-methyl-2-phenylpropanoic acid C10H12O2^{3, 48}

mp °C	source
Compound Data
Melting point	80.00 °C	353.15 K
CSID	12667	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	164.2011	H bond donors	1	ACD/LogP	2.20
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.09 g/cm³
SMILES	O=C(O)C(c1ccccc1)(C)C
STD InChIKey	YYEROYLAYAVZNW-UHFFFAOYAE
Melting Points
81.00	Alfa Aesar
79.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

2-methyl-3-butyn-2-ol C5H8O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	2.87 °C	276.02 K
CSID	21106133	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	84.1164	H bond donors	1	ACD/LogP	0.38
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.91 g/cm³
SMILES	CC(C)(C#C)O
STD InChIKey	CEBKHWWANWSNTI-UHFFFAOYAU
Melting Points
3.00	Alfa Aesar
2.60	Oxford University MSDS
3.00	PHYSPROP

2-methyl-3-hexyne C7H12^{4, 64}

mp °C	source
Compound Data
Melting point	-116.85 °C	156.30 K
CSID	454272	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	96.1702	H bond donors	0	ACD/LogP	2.87
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.75 g/cm³
SMILES	C(#CC(C)C)CC
STD InChIKey	POBOUPFSQKXZFZ-UHFFFAOYAX
Melting Points
-117.00	American Petroleum Institute. Research Project 44; Selected ...
-116.70	PHYSPROP

2-methyl-3-nitroaniline C7H8N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	91.00 °C	364.15 K
CSID	11290	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	152.1506	H bond donors	2	ACD/LogP	1.83
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.27 g/cm³
SMILES	[O-][N+](=O)c1cccc(N)c1C
STD InChIKey	HFCFJYRLBAANKN-UHFFFAOYAO
Melting Points
90.00	Alfa Aesar
92.00	PHYSPROP

2-methyl-3-nitroanisole C8H9NO3^{3, 64}

mp °C	source
Compound Data
Melting point	54.00 °C	327.15 K
CSID	70915	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	167.162	H bond donors	0	ACD/LogP	2.63
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.18 g/cm³
SMILES	[O-][N+](=O)c1cccc(OC)c1C
STD InChIKey	HQCZLEAGIOIIMC-UHFFFAOYAW
Melting Points
53.00	Alfa Aesar
55.00	PHYSPROP

2-methyl-4-nitroaniline C7H8N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	132.75 °C	405.90 K
CSID	7163	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	152.1506	H bond donors	2	ACD/LogP	1.85
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.27 g/cm³
SMILES	[O-][N+](=O)c1ccc(N)c(c1)C
STD InChIKey	XTTIQGSLJBWVIV-UHFFFAOYAX
Melting Points
132.00	Alfa Aesar
133.50	PHYSPROP

2-methyl-4-quinolinol C10H9NO^{3, 64}

mp °C	source
Compound Data
Melting point	234.50 °C	507.65 K
CSID	62307	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	159.1846	H bond donors	1	ACD/LogP	3.09
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.14 g/cm³
SMILES	O=C\2c1c(cccc1)N/C(=C/2)C
STD InChIKey	NWINIEGDLHHNLH-UHFFFAOYAE
Melting Points
235.00	Alfa Aesar
234.00	PHYSPROP

2-methyl-5-nitroaniline C7H8N2O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	106.67 °C	379.82 K
CSID	7166	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	152.1506	H bond donors	2	ACD/LogP	1.83
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.27 g/cm³
SMILES	[O-][N+](=O)c1cc(N)c(cc1)C
STD InChIKey	DSBIJCMXAIKKKI-UHFFFAOYAH
Melting Points
107.00	Alfa Aesar
107.50	Oxford University MSDS
105.50	PHYSPROP

2-methyl-5-nitroimidazole C4H5N3O2^{61, 64, 70}

mp °C	source
Compound Data
Melting point	252.67 °C	525.82 K
CSID	12236	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	127.1014	H bond donors	1	ACD/LogP	-0.10
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.43 g/cm³
SMILES	[O-][N+](=O)c1cnc(n1)C
STD InChIKey	FFYTTYVSDVWNMY-UHFFFAOYAB
Melting Points
253.00	Oxford University MSDS
253.00	PHYSPROP
252.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

2-methyl-6-nitroaniline C7H8N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	95.50 °C	368.65 K
CSID	10824	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	152.1506	H bond donors	2	ACD/LogP	2.29
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.27 g/cm³
SMILES	[O-][N+](=O)c1cccc(c1N)C
STD InChIKey	FCMRHMPITHLLLA-UHFFFAOYAO
Melting Points
95.00	Alfa Aesar
96.00	PHYSPROP

2-methyl-8-nitroquinoline C10H8N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	139.00 °C	412.15 K
CSID	12858	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	188.1827	H bond donors	0	ACD/LogP	1.93
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.30 g/cm³
SMILES	[O-][N+](=O)c1cccc2ccc(nc12)C
STD InChIKey	UHPGVDHXHDPYQP-UHFFFAOYAN
Melting Points
138.00	Alfa Aesar
140.00	PHYSPROP

2-methylacetanilide C9H11NO^{3, 64}

mp °C	source
Compound Data
Melting point	110.50 °C	383.65 K
CSID	10298354	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	149.1897	H bond donors	1	ACD/LogP	1.54
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.07 g/cm³
SMILES	Cc1ccccc1NC(C)=O
STD InChIKey	BPEXTIMJLDWDTL-UHFFFAOYAX
Melting Points
111.00	Alfa Aesar
110.00	PHYSPROP

2-methylamino-5-chlorobenzophenone C14H12ClNO^{3, 61}

mp °C	source
Compound Data
Melting point	95.00 °C	368.15 K
CSID	13323	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	245.7042	H bond donors	1	ACD/LogP	4.66
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.23 g/cm³
SMILES	Clc1cc(c(NC)cc1)C(=O)c2ccccc2
STD InChIKey	WPNMLCMTDCANOZ-UHFFFAOYAQ
Melting Points
96.00	Alfa Aesar
94.00	Oxford University MSDS

2-methylanthraquinone C15H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	174.50 °C	447.65 K
CSID	6515	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	222.2387	H bond donors	0	ACD/LogP	3.84
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.27 g/cm³
SMILES	O=C2c1c(cccc1)C(=O)c3c2ccc(c3)C
STD InChIKey	NJWGQARXZDRHCD-UHFFFAOYAG
Melting Points
172.00	Alfa Aesar
177.00	PHYSPROP

2-methylbenzeneboronic acid C7H9BO2^{3, 64}

mp °C	source
Compound Data
Melting point	164.75 °C	437.90 K
CSID	2015070	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	135.9562	H bond donors	2	ACD/LogP	2.05
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.10 g/cm³
SMILES	OB(O)c1ccccc1C
STD InChIKey	NSJVYHOPHZMZPN-UHFFFAOYAT
Melting Points
163.00	Alfa Aesar
166.50	PHYSPROP

2-methylbenzimidazole C8H8N2^{3, 35, 64}

mp °C	source
Compound Data
Melting point	176.33 °C	449.48 K
CSID	11489	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	132.1625	H bond donors	1	ACD/LogP	1.57
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.19 g/cm³
SMILES	n2c1ccccc1nc2C
STD InChIKey	LDZYRENCLPUXAX-UHFFFAOYAQ
Melting Points
176.00	Alfa Aesar
176.50	EPISuite-ChemSpider
176.50	PHYSPROP

2-methylbenzoic acid C8H8O2^{2, 3, 35, 61, 64}

mp °C	source
Compound Data
Melting point	104.48 °C	377.63 K
CSID	8070	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	136.1479	H bond donors	1	ACD/LogP	2.35
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.15 g/cm³
SMILES	O=C(O)c1ccccc1C
STD InChIKey	ZWLPBLYKEWSWPD-UHFFFAOYAI
Melting Points
105.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
105.00	Alfa Aesar
103.70	EPISuite-ChemSpider
105.00	Oxford University MSDS
103.70	PHYSPROP

2-methylbenzothiazole C8H7NS^{3, 64}

mp °C	source
Compound Data
Melting point	13.00 °C	286.15 K
CSID	8138	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	149.2129	H bond donors	0	ACD/LogP	2.41
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.22 g/cm³
SMILES	n1c2ccccc2sc1C
STD InChIKey	DXYYSGDWQCSKKO-UHFFFAOYAE
Melting Points
12.00	Alfa Aesar
14.00	PHYSPROP

2-methylbenzyl alcohol C8H10O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	37.33 °C	310.48 K
CSID	6728	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	122.1644	H bond donors	1	ACD/LogP	1.50
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.02 g/cm³
SMILES	OCc1ccccc1C
STD InChIKey	XPNGNIFUDRPBFJ-UHFFFAOYAO
Melting Points
39.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
35.00	Alfa Aesar
38.00	PHYSPROP

2-methylbenzyl bromide C8H9Br^{3, 64}

mp °C	source
Compound Data
Melting point	20.00 °C	293.15 K
CSID	6726	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	185.0611	H bond donors	0	ACD/LogP	3.38
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.37 g/cm³
SMILES	BrCc1ccccc1C
STD InChIKey	WGVYCXYGPNNUQA-UHFFFAOYAQ
Melting Points
19.00	Alfa Aesar
21.00	PHYSPROP

2-methylbiphenyl C13H12^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-0.07 °C	273.08 K
CSID	12044	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	168.2344	H bond donors	0	ACD/LogP	4.44
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.98 g/cm³
SMILES	c2c(c1ccccc1C)cccc2
STD InChIKey	ALLIZEAXNXSFGD-UHFFFAOYAX
Melting Points
0.00	Alfa Aesar
0.00	American Petroleum Institute. Research Project 44; Selected ...
-0.20	PHYSPROP

2-methylbutane C5H12^{4, 61, 64}

mp °C	source
Compound Data
Melting point	-159.92 °C	113.23 K
CSID	6308	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	72.1488	H bond donors	0	ACD/LogP	3.23
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.65 g/cm³
SMILES	CC(C)CC
STD InChIKey	QWTDNUCVQCZILF-UHFFFAOYAE
Melting Points
-160.00	American Petroleum Institute. Research Project 44; Selected ...
-160.00	Oxford University MSDS
-159.77	PHYSPROP

2-methyldecane C11H24^{4, 64}

mp °C	source
Compound Data
Melting point	-48.95 °C	224.20 K
CSID	21896	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	156.3083	H bond donors	0	ACD/LogP	6.42
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	0.74 g/cm³
SMILES	CCCCCCCCC(C)C
STD InChIKey	CNPVJWYWYZMPDS-UHFFFAOYAI
Melting Points
-49.00	American Petroleum Institute. Research Project 44; Selected ...
-48.90	PHYSPROP

2-methylfuran C5H6O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-88.50 °C	184.65 K
CSID	10340	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	82.1005	H bond donors	0	ACD/LogP	1.79
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.93 g/cm³
SMILES	Cc1ccco1
STD InChIKey	VQKFNUFAXTZWDK-UHFFFAOYAB
Melting Points
-89.00	Alfa Aesar
-89.00	Oxford University MSDS
-87.50	PHYSPROP

2-methylheptadecane C18H38^{4, 64}

mp °C	source
Compound Data
Melting point	5.85 °C	279.00 K
CSID	14530	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	254.4943	H bond donors	0	ACD/LogP	10.14
Phase 25 °C	liquid/gas	Rotatable bonds	14	Predicted density	0.78 g/cm³
SMILES	C(CCCCCCCC(C)C)CCCCCCC
STD InChIKey	RJWUMFHQJJBBOD-UHFFFAOYAG
Melting Points
6.00	American Petroleum Institute. Research Project 44; Selected ...
5.70	PHYSPROP

2-methylheptane C8H18^{4, 64, 64}

mp °C	source
Compound Data
Melting point	-107.63 °C	165.52 K
CSID	11106	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	114.2285	H bond donors	0	ACD/LogP	4.82
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.71 g/cm³
SMILES	CC(C)CCCCC
STD InChIKey	JVSWJIKNEAIKJW-UHFFFAOYAA
Melting Points
-109.00	American Petroleum Institute. Research Project 44; Selected ...
-108.90	PHYSPROP
-105.00	PHYSPROP

2-methylhexane C7H16^{4, 64}

mp °C	source
Compound Data
Melting point	-118.10 °C	155.05 K
CSID	11094	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	100.2019	H bond donors	0	ACD/LogP	4.29
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.69 g/cm³
SMILES	CC(C)CCCC
STD InChIKey	GXDHCNNESPLIKD-UHFFFAOYAR
Melting Points
-118.00	American Petroleum Institute. Research Project 44; Selected ...
-118.20	PHYSPROP

2-methylimidazole C4H6N2^{3, 64}

mp °C	source
Compound Data
Melting point	143.50 °C	416.65 K
CSID	12225	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	82.1038	H bond donors	1	ACD/LogP	-0.37
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.06 g/cm³
SMILES	n1ccnc1C
STD InChIKey	LXBGSDVWAMZHDD-UHFFFAOYAM
Melting Points
143.00	Alfa Aesar
144.00	PHYSPROP

2-methylindole C9H9N^{3, 64}

mp °C	source
Compound Data
Melting point	59.50 °C	332.65 K
CSID	6954	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	131.1745	H bond donors	1	ACD/LogP	2.60
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.11 g/cm³
SMILES	c1cccc2c1cc(n2)C
STD InChIKey	BHNHHSOHWZKFOX-UHFFFAOYAQ
Melting Points
58.00	Alfa Aesar
61.00	PHYSPROP

2-methyllactic acid C4H8O3^{3, 64}

mp °C	source
Compound Data
Melting point	80.75 °C	353.90 K
CSID	11181	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	104.1045	H bond donors	2	ACD/LogP	-0.35
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.20 g/cm³
SMILES	O=C(O)C(O)(C)C
STD InChIKey	BWLBGMIXKSTLSX-UHFFFAOYAY
Melting Points
79.00	Alfa Aesar
82.50	PHYSPROP

2-methylnaphthalene C11H10^{3, 64}

mp °C	source
Compound Data
Melting point	33.70 °C	306.85 K
CSID	6788	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	142.1971	H bond donors	0	ACD/LogP	3.91
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.02 g/cm³
SMILES	c12ccccc1ccc(c2)C
STD InChIKey	QIMMUPPBPVKWKM-UHFFFAOYAY
Melting Points
33.00	Alfa Aesar
34.40	PHYSPROP

2-methylnonane C10H22^{4, 64}

mp °C	source
Compound Data
Melting point	-74.80 °C	198.35 K
CSID	12807	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	142.2817	H bond donors	0	ACD/LogP	5.88
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.73 g/cm³
SMILES	CC(CCCCCCC)C
STD InChIKey	SGVYKUFIHHTIFL-UHFFFAOYAG
Melting Points
-75.00	American Petroleum Institute. Research Project 44; Selected ...
-74.60	PHYSPROP

2-methyloctane C9H20^{4, 61, 64}

mp °C	source
Compound Data
Melting point	-80.10 °C	193.05 K
CSID	17558	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	128.2551	H bond donors	0	ACD/LogP	5.35
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.72 g/cm³
SMILES	CC(C)CCCCCC
STD InChIKey	ZUBZATZOEPUUQF-UHFFFAOYAO
Melting Points
-80.00	American Petroleum Institute. Research Project 44; Selected ...
-80.00	Oxford University MSDS
-80.30	PHYSPROP

2-methylpentane C6H14^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-153.93 °C	119.22 K
CSID	7604	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	86.1754	H bond donors	0	ACD/LogP	3.76
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.67 g/cm³
SMILES	CC(C)CCC
STD InChIKey	AFABGHUZZDYHJO-UHFFFAOYAZ
Melting Points
-154.00	Alfa Aesar
-154.00	American Petroleum Institute. Research Project 44; Selected ...
-154.00	Oxford University MSDS
-153.70	PHYSPROP

2-methylpyrazine C5H6N2^{3, 64}

mp °C	source
Compound Data
Melting point	-29.50 °C	243.65 K
CSID	7688	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	94.1145	H bond donors	0	ACD/LogP	0.18
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.02 g/cm³
SMILES	n1ccnc(c1)C
STD InChIKey	CAWHJQAVHZEVTJ-UHFFFAOYAF
Melting Points
-30.00	Alfa Aesar
-29.00	PHYSPROP

2-methylpyridine C6H7N^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-68.90 °C	204.25 K
CSID	13839199	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	93.1265	H bond donors	0	ACD/LogP	1.22
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.94 g/cm³
SMILES	Cc1ccccn1
STD InChIKey	BSKHPKMHTQYZBB-UHFFFAOYAR
Melting Points
-70.00	Alfa Aesar
-70.00	Oxford University MSDS
-66.70	PHYSPROP

2-methylresorcinol C7H8O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	119.33 °C	392.48 K
CSID	11350	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	124.1372	H bond donors	2	ACD/LogP	1.22
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	Oc1cccc(O)c1C
STD InChIKey	ZTMADXFOCUXMJE-UHFFFAOYAE
Melting Points
118.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
120.00	Alfa Aesar
120.00	PHYSPROP

2-methylstyrene C9H10^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-68.83 °C	204.32 K
CSID	11410	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	118.1757	H bond donors	0	ACD/LogP	3.16
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.90 g/cm³
SMILES	C=C\c1ccccc1C
STD InChIKey	NVZWEEGUWXZOKI-UHFFFAOYAK
Melting Points
-69.00	Alfa Aesar
-69.00	American Petroleum Institute. Research Project 44; Selected ...
-68.50	PHYSPROP

2-methylthiophene C5H6S^{3, 64}

mp °C	source
Compound Data
Melting point	-63.20 °C	209.95 K
CSID	21168808	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	98.1661	H bond donors	0	ACD/LogP	2.36
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.03 g/cm³
SMILES	Cc1cccs1
STD InChIKey	XQQBUAPQHNYYRS-UHFFFAOYAJ
Melting Points
-63.00	Alfa Aesar
-63.40	PHYSPROP

2-naphthaldehyde C11H8O^{3, 64}

mp °C	source
Compound Data
Melting point	61.50 °C	334.65 K
CSID	5966	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	156.1806	H bond donors	0	ACD/LogP	2.87
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.16 g/cm³
SMILES	O=Cc2ccc1c(cccc1)c2
STD InChIKey	PJKVFARRVXDXAD-UHFFFAOYAM
Melting Points
61.00	Alfa Aesar
62.00	PHYSPROP

2-naphthalenamine C10H9N^{61, 64}

mp °C	source
Compound Data
Melting point	112.25 °C	385.40 K
CSID	6790	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	143.1852	H bond donors	2	ACD/LogP	2.17
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.14 g/cm³
SMILES	c12ccccc1ccc(N)c2
STD InChIKey	JBIJLHTVPXGSAM-UHFFFAOYAA
Melting Points
111.50	Oxford University MSDS
113.00	PHYSPROP

2-naphthalenamine C6H7N3O2^{61, 64}

mp °C	source
Compound Data
Melting point	139.25 °C	412.40 K
CSID	3542441	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	153.1387	H bond donors	4	ACD/LogP	0.91
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.45 g/cm³
SMILES	O=[N+]([O-])c1cc(ccc1N)N
STD InChIKey	HVHNMNGARPCGGD-UHFFFAOYAX
Melting Points
138.50	Oxford University MSDS
140.00	PHYSPROP

2-naphthoic acid C11H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	184.75 °C	457.90 K
CSID	6856	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	172.18	H bond donors	1	ACD/LogP	3.12
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.26 g/cm³
SMILES	O=C(O)c2ccc1c(cccc1)c2
STD InChIKey	UOBYKYZJUGYBDK-UHFFFAOYAM
Melting Points
184.00	Alfa Aesar
185.50	PHYSPROP

2-naphthol C10H8O^{2, 3, 44, 61, 64}

mp °C	source
Compound Data
Melting point	122.40 °C	395.55 K
CSID	8341	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	144.1699	H bond donors	1	ACD/LogP	2.72
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.18 g/cm³
SMILES	c1ccc2cc(ccc2c1)O
STD InChIKey	JWAZRIHNYRIHIV-UHFFFAOYAV
Melting Points
123.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
122.00	Alfa Aesar
122.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
122.00	Oxford University MSDS
123.00	PHYSPROP

2-naphthonitrile C11H7N^{3, 64}

mp °C	source
Compound Data
Melting point	65.50 °C	338.65 K
CSID	11450	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	153.18	H bond donors	0	ACD/LogP	2.89
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.13 g/cm³
SMILES	N#Cc2ccc1c(cccc1)c2
STD InChIKey	AZKDTTQQTKDXLH-UHFFFAOYAM
Melting Points
65.00	Alfa Aesar
66.00	PHYSPROP

2-naphthoyl chloride C11H7ClO^{3, 64}

mp °C	source
Compound Data
Melting point	50.50 °C	323.65 K
CSID	67790	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	190.6257	H bond donors	0	ACD/LogP	3.44
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.27 g/cm³
SMILES	ClC(=O)c2ccc1c(cccc1)c2
STD InChIKey	XNLBCXGRQWUJLU-UHFFFAOYAX
Melting Points
50.00	Alfa Aesar
51.00	PHYSPROP

2-naphthyl benzoate C17H12O2^{3, 48, 64}

mp °C	source
Compound Data
Melting point	106.33 °C	379.48 K
CSID	60100	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	248.276	H bond donors	0	ACD/LogP	4.82
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.20 g/cm³
SMILES	O=C(Oc2ccc1c(cccc1)c2)c3ccccc3
STD InChIKey	DWJIJRSTYFPKGD-UHFFFAOYAH
Melting Points
107.00	Alfa Aesar
105.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
107.00	PHYSPROP

2-naphthylsulfonyl chloride C10H7ClO2S^{3, 64}

mp °C	source
Compound Data
Melting point	78.50 °C	351.65 K
CSID	6858	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	226.6794	H bond donors	0	ACD/LogP	3.22
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.41 g/cm³
SMILES	ClS(=O)(=O)c2ccc1c(cccc1)c2
STD InChIKey	OPECTNGATDYLSS-UHFFFAOYAP
Melting Points
76.00	Alfa Aesar
81.00	PHYSPROP

2-nitro-N-phenylacetamide C8H8N2O3^{61, 64}

mp °C	source
Compound Data
Melting point	93.50 °C	366.65 K
CSID	11279086	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	180.1607	H bond donors	1	ACD/LogP	1.25
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.33 g/cm³
SMILES	O=C(Nc1ccccc1)CN(=O)=O
STD InChIKey	JFPJVTNYCURRAB-UHFFFAOYAL
Melting Points
93.00	Oxford University MSDS
94.00	PHYSPROP

2-nitroaniline C6H6N2O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	72.00 °C	345.15 K
CSID	13853943	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	138.124	H bond donors	2	ACD/LogP	1.83
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.33 g/cm³
SMILES	O=[N+]([O-])c1ccccc1N
STD InChIKey	DPJCXCZTLWNFOH-UHFFFAOYAV
Melting Points
73.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
72.00	Alfa Aesar
72.00	Oxford University MSDS
71.00	PHYSPROP

2-nitrobenzaldehyde C7H5NO3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	44.83 °C	317.98 K
CSID	10630	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	151.1195	H bond donors	0	ACD/LogP	1.74
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.34 g/cm³
SMILES	O=[N+]([O-])c1ccccc1C=O
STD InChIKey	CMWKITSNTDAEDT-UHFFFAOYAD
Melting Points
46.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
45.00	Alfa Aesar
43.50	PHYSPROP

2-nitrobenzamide C7H6N2O3^{3, 7, 64}

mp °C	source
Compound Data
Melting point	176.20 °C	449.35 K
CSID	11178542	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	166.1341	H bond donors	2	ACD/LogP	0.17
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.39 g/cm³
SMILES	O=[N+]([O-])c1ccccc1C(N)=O
STD InChIKey	KLGQWSOYKYFBTR-UHFFFAOYAM
Melting Points
176.00	Alfa Aesar
176.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
176.60	PHYSPROP

2-nitrobenzhydrazide C7H7N3O3^{3, 64}

mp °C	source
Compound Data
Melting point	122.50 °C	395.65 K
CSID	3009396	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	181.1488	H bond donors	3	ACD/LogP	-0.54
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.41 g/cm³
SMILES	O=[N+]([O-])c1ccccc1C(=O)NN
STD InChIKey	LYGGDXLOJMNFBV-UHFFFAOYAW
Melting Points
121.00	Alfa Aesar
124.00	PHYSPROP

2-nitrobenzoic acid C7H5NO4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	147.62 °C	420.77 K
CSID	10616	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	167.1189	H bond donors	1	ACD/LogP	1.19
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.47 g/cm³
SMILES	c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
STD InChIKey	SLAMLWHELXOEJZ-UHFFFAOYAQ
Melting Points
148.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
148.00	Alfa Aesar
147.00	Oxford University MSDS
147.50	PHYSPROP

2-nitrobenzonitrile C7H4N2O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	108.67 °C	381.82 K
CSID	11428	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	148.1189	H bond donors	0	ACD/LogP	1.33
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.31 g/cm³
SMILES	N#Cc1ccccc1[N+]([O-])=O
STD InChIKey	SWBDKCMOLSUXRH-UHFFFAOYAB
Melting Points
109.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
109.00	Alfa Aesar
108.00	PHYSPROP

2-nitrobenzyl alcohol C7H7NO3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	72.67 °C	345.82 K
CSID	11429	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	153.1354	H bond donors	1	ACD/LogP	0.77
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.33 g/cm³
SMILES	[O-][N+](=O)c1ccccc1CO
STD InChIKey	BWRBVBFLFQKBPT-UHFFFAOYAQ
Melting Points
72.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
72.00	Alfa Aesar
74.00	PHYSPROP

2-nitrobiphenyl C12H9NO2^{7, 64}

mp °C	source
Compound Data
Melting point	37.10 °C	310.25 K
CSID	21106576	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	199.2054	H bond donors	0	ACD/LogP	3.52
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.20 g/cm³
SMILES	[O-][N+](=O)c2ccccc2c1ccccc1
STD InChIKey	YOJKKXRJMXIKSR-UHFFFAOYAD
Melting Points
37.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
37.20	PHYSPROP

2-nitrofluorene C13H9NO2^{61, 64}

mp °C	source
Compound Data
Melting point	156.50 °C	429.65 K
CSID	11338	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	211.2161	H bond donors	0	ACD/LogP	3.89
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.32 g/cm³
SMILES	[O-][N+](=O)c3ccc2c1ccccc1Cc2c3
STD InChIKey	XFOHWECQTFIEIX-UHFFFAOYAJ
Melting Points
156.00	Oxford University MSDS
157.00	PHYSPROP

2-nitrofuran C4H3NO3^{61, 64}

mp °C	source
Compound Data
Melting point	30.50 °C	303.65 K
CSID	11372	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	113.0715	H bond donors	0	ACD/LogP	0.78
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.34 g/cm³
SMILES	[O-][N+](=O)c1occc1
STD InChIKey	FUBFWTUFPGFHOJ-UHFFFAOYAQ
Melting Points
31.00	Oxford University MSDS
30.00	PHYSPROP

2-nitroiodobenzene C6H4INO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	51.25 °C	324.40 K
CSID	62332	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	249.0059	H bond donors	0	ACD/LogP	2.76
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.02 g/cm³
SMILES	O=[N+]([O-])c1ccccc1I
STD InChIKey	JXMZUNPWVXQADG-UHFFFAOYAZ
Melting Points
51.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
50.00	Alfa Aesar
50.00	Oxford University MSDS
54.00	PHYSPROP

2-nitrophenol C6H5NO3^{3, 7, 28, 48, 56, 61, 64, 72}

mp °C	source
Compound Data
Melting point	44.76 °C	317.91 K
CSID	13837787	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	139.1088	H bond donors	1	ACD/LogP	1.71
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.40 g/cm³
SMILES	O=N(=O)c1ccccc1O
STD InChIKey	IQUPABOKLQSFBK-UHFFFAOYAO
Melting Points
46.00	Alfa Aesar
45.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
44.80	CRC Handbook of Chemistry and Physics
45.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
44.50	Merck Index
44.00	Oxford University MSDS
44.80	PHYSPROP
44.00	Sigma-Aldrich

2-nitrophenyl acetate C8H7NO4^{2, 64}

mp °C	source
Compound Data
Melting point	40.25 °C	313.40 K
CSID	11397	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	181.1455	H bond donors	0	ACD/LogP	1.55
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.30 g/cm³
SMILES	O=C(Oc1ccccc1[N+]([O-])=O)C
STD InChIKey	MRCKRGSNLOHYRA-UHFFFAOYAR
Melting Points
40.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
40.50	PHYSPROP

2-nitrophenylacetonitrile C8H6N2O2^{2, 3, 48, 61, 64}

mp °C	source
Compound Data
Melting point	83.40 °C	356.55 K
CSID	11395	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	162.1454	H bond donors	0	ACD/LogP	1.18
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.27 g/cm³
SMILES	N#CCc1ccccc1[N+]([O-])=O
STD InChIKey	YPRFCQAWSNWRLM-UHFFFAOYAZ
Melting Points
84.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
83.00	Alfa Aesar
82.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
84.00	Oxford University MSDS
84.00	PHYSPROP

2-nitropropane C3H7NO2^{2, 61, 64}

mp °C	source
Compound Data
Melting point	-92.43 °C	180.72 K
CSID	387	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	89.09	H bond donors	0	ACD/LogP	0.68
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.98 g/cm³
SMILES	CC(C)[N+](=O)[O-]
STD InChIKey	FGLBSLMDCBOPQK-UHFFFAOYAM
Melting Points
-93.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-93.00	Oxford University MSDS
-91.30	PHYSPROP

2-nitroresorcinol C6H5NO4^{3, 64}

mp °C	source
Compound Data
Melting point	82.50 °C	355.65 K
CSID	11267	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	155.1082	H bond donors	2	ACD/LogP	1.49
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.58 g/cm³
SMILES	O=[N+]([O-])c1c(O)cccc1O
STD InChIKey	ZLCPKMIJYMHZMJ-UHFFFAOYAG
Melting Points
83.00	Alfa Aesar
82.00	PHYSPROP

2-nitrothiophene C4H3NO2S^{3, 64}

mp °C	source
Compound Data
Melting point	45.25 °C	318.40 K
CSID	11373	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	129.1371	H bond donors	0	ACD/LogP	1.65
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.42 g/cm³
SMILES	[O-][N+](=O)c1sccc1
STD InChIKey	JIZRGGUCOQKGQD-UHFFFAOYAL
Melting Points
44.00	Alfa Aesar
46.50	PHYSPROP

2-octanone C8H16O^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-17.67 °C	255.48 K
CSID	7802	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	128.212	H bond donors	0	ACD/LogP	2.50
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.81 g/cm³
SMILES	O=C(C)CCCCCC
STD InChIKey	ZPVFWPFBNIEHGJ-UHFFFAOYAR
Melting Points
-16.00	Alfa Aesar
-21.00	American Petroleum Institute. Research Project 44; Selected ...
-16.00	PHYSPROP

2-oxetanone C3H4O2^{3, 64}

mp °C	source
Compound Data
Melting point	-33.70 °C	239.45 K
CSID	2275	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	72.0627	H bond donors	0	ACD/LogP	-1.33
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.23 g/cm³
SMILES	O=C1OCC1
STD InChIKey	VEZXCJBBBCKRPI-UHFFFAOYAQ
Melting Points
-34.00	Alfa Aesar
-33.40	PHYSPROP

2-pentadecanone C15H30O^{3, 64}

mp °C	source
Compound Data
Melting point	39.25 °C	312.40 K
CSID	55242	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	226.3981	H bond donors	0	ACD/LogP	6.22
Phase 25 °C	solid	Rotatable bonds	12	Predicted density	0.83 g/cm³
SMILES	CC(=O)CCCCCCCCCCCCC
STD InChIKey	CJPNOLIZCWDHJK-UHFFFAOYAR
Melting Points
39.00	Alfa Aesar
39.50	PHYSPROP

2-pentanone C5H10O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-77.72 °C	195.42 K
CSID	7607	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	86.1323	H bond donors	0	ACD/LogP	0.91
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.80 g/cm³
SMILES	O=C(C)CCC
STD InChIKey	XNLICIUVMPYHGG-UHFFFAOYAJ
Melting Points
-78.00	Alfa Aesar
-78.00	American Petroleum Institute. Research Project 44; Selected ...
-78.00	Oxford University MSDS
-76.90	PHYSPROP

2-pentyne C5H8^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-109.10 °C	164.05 K
CSID	11807	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	68.117	H bond donors	0	ACD/LogP	1.99
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.72 g/cm³
SMILES	C(#CCC)C
STD InChIKey	NKTDTMONXHODTI-UHFFFAOYAI
Melting Points
-109.00	Alfa Aesar
-109.00	American Petroleum Institute. Research Project 44; Selected ...
-109.30	PHYSPROP

2-phenoxyaniline C12H11NO^{3, 64}

mp °C	source
Compound Data
Melting point	46.40 °C	319.55 K
CSID	68404	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	185.2218	H bond donors	2	ACD/LogP	2.46
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.14 g/cm³
SMILES	O(c1ccccc1)c2ccccc2N
STD InChIKey	NMFFUUFPJJOWHK-UHFFFAOYAR
Melting Points
47.00	Alfa Aesar
45.80	PHYSPROP

2-phenoxyethanol C8H10O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	12.75 °C	285.90 K
CSID	13848467	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	138.1638	H bond donors	1	ACD/LogP	1.25
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.08 g/cm³
SMILES	c1ccc(cc1)OCCO
STD InChIKey	QCDWFXQBSFUVSP-UHFFFAOYAU
Melting Points
13.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
12.00	Alfa Aesar
12.00	Oxford University MSDS
14.00	PHYSPROP

2-phenoxyethyl chloride C8H9ClO^{3, 7, 64}

mp °C	source
Compound Data
Melting point	26.67 °C	299.82 K
CSID	21168833	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	156.6095	H bond donors	0	ACD/LogP	2.59
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.11 g/cm³
SMILES	ClCCOc1ccccc1
STD InChIKey	VQUYNUJARXBNPK-UHFFFAOYAV
Melting Points
24.00	Alfa Aesar
28.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
28.00	PHYSPROP

2-phenyl-2-propanol C9H12O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	34.00 °C	307.15 K
CSID	11556	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	136.191	H bond donors	1	ACD/LogP	1.73
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.99 g/cm³
SMILES	OC(c1ccccc1)(C)C
STD InChIKey	BDCFWIDZNLCTMF-UHFFFAOYAG
Melting Points
34.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
32.00	Alfa Aesar
36.00	PHYSPROP

2-phenylbenzothiazole C13H9NS^{3, 64}

mp °C	source
Compound Data
Melting point	114.50 °C	387.65 K
CSID	12864	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	211.2823	H bond donors	0	ACD/LogP	4.26
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.23 g/cm³
SMILES	n1c3ccccc3sc1c2ccccc2
STD InChIKey	XBHOUXSGHYZCNH-UHFFFAOYAN
Melting Points
114.00	Alfa Aesar
115.00	PHYSPROP

2-phenylethyl acetate C10H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	-31.05 °C	242.10 K
CSID	21105987	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	164.2011	H bond donors	0	ACD/LogP	2.30
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.03 g/cm³
SMILES	CC(=O)OCCc1ccccc1
STD InChIKey	MDHYEMXUFSJLGV-UHFFFAOYAK
Melting Points
-31.00	Alfa Aesar
-31.10	PHYSPROP

2-phenylimidazole C9H8N2^{3, 64}

mp °C	source
Compound Data
Melting point	148.65 °C	421.80 K
CSID	62795	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	144.1732	H bond donors	1	ACD/LogP	1.88
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.14 g/cm³
SMILES	n1ccnc1c2ccccc2
STD InChIKey	ZCUJYXPAKHMBAZ-UHFFFAOYAE
Melting Points
148.00	Alfa Aesar
149.30	PHYSPROP

2-phenylindole C14H11N^{3, 64}

mp °C	source
Compound Data
Melting point	190.25 °C	463.40 K
CSID	13105	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	193.2438	H bond donors	1	ACD/LogP	4.68
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.16 g/cm³
SMILES	c1cccc3c1cc(c2ccccc2)n3
STD InChIKey	KLLLJCACIRKBDT-UHFFFAOYAH
Melting Points
190.00	Alfa Aesar
190.50	PHYSPROP

2-phenylquinoline C15H11N^{3, 64}

mp °C	source
Compound Data
Melting point	84.50 °C	357.65 K
CSID	64618	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	205.2545	H bond donors	0	ACD/LogP	4.19
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.13 g/cm³
SMILES	c1ccc(cc1)c2ccc3ccccc3n2
STD InChIKey	FSEXLNMNADBYJU-UHFFFAOYAP
Melting Points
83.00	Alfa Aesar
86.00	PHYSPROP

2-picoline N-oxide C6H7NO^{3, 64}

mp °C	source
Compound Data
Melting point	48.50 °C	321.65 K
CSID	13013	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	109.1259	H bond donors	0	ACD/LogP	-0.74
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.01 g/cm³
SMILES	[O-][n+]1ccccc1C
STD InChIKey	CFZKDDTWZYUZKS-UHFFFAOYAG
Melting Points
48.00	Alfa Aesar
49.00	PHYSPROP

2-picolinic acid C6H5NO2^{3, 64}

mp °C	source
Compound Data
Melting point	136.75 °C	409.90 K
CSID	993	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	123.1094	H bond donors	1	ACD/LogP	0.24
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	c1ccnc(c1)C(=O)O
STD InChIKey	SIOXPEMLGUPBBT-UHFFFAOYAC
Melting Points
137.00	Alfa Aesar
136.50	PHYSPROP

2-propanethiol C3H8S^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-130.83 °C	142.32 K
CSID	6124	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	76.1606	H bond donors	0	ACD/LogP	1.59
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.82 g/cm³
SMILES	SC(C)C
STD InChIKey	KJRCEJOSASVSRA-UHFFFAOYAY
Melting Points
-131.00	Alfa Aesar
-131.00	American Petroleum Institute. Research Project 44; Selected ...
-130.50	PHYSPROP

2-propanol C3H8O^{3, 4, 32, 64}

mp °C	source
Compound Data
Melting point	-89.25 °C	183.90 K
CSID	3644	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	60.095	H bond donors	1	ACD/LogP	0.17
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.79 g/cm³
SMILES	CC(C)O
STD InChIKey	KFZMGEQAYNKOFK-UHFFFAOYAH
Melting Points
-90.00	Alfa Aesar
-88.00	American Petroleum Institute. Research Project 44; Selected ...
-89.50	DrugBank
-89.50	PHYSPROP

2-pyridinethiol C5H5NS^{3, 61, 64}

mp °C	source
Compound Data
Melting point	128.33 °C	401.48 K
CSID	2005897	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	111.1649	H bond donors	1	ACD/LogP	0.32
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.20 g/cm³
SMILES	S=C1/C=C\C=C/N1
STD InChIKey	WHMDPDGBKYUEMW-UHFFFAOYAE
Melting Points
127.00	Alfa Aesar
129.00	Oxford University MSDS
129.00	PHYSPROP

2-pyrrolidinone C4H7NO^{3, 64}

mp °C	source
Compound Data
Melting point	23.50 °C	296.65 K
CSID	11530	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	85.1045	H bond donors	1	ACD/LogP	-1.45
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.05 g/cm³
SMILES	O=C1NCCC1
STD InChIKey	HNJBEVLQSNELDL-UHFFFAOYAP
Melting Points
24.00	Alfa Aesar
23.00	PHYSPROP

2-t-butyl-4-methylphenol C11H16O^{3, 64}

mp °C	source
Compound Data
Melting point	51.75 °C	324.90 K
CSID	16109	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	164.2441	H bond donors	1	ACD/LogP	3.63
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.96 g/cm³
SMILES	Oc1ccc(cc1C(C)(C)C)C
STD InChIKey	IKEHOXWJQXIQAG-UHFFFAOYAH
Melting Points
52.00	Alfa Aesar
51.50	PHYSPROP

2-t-butylphenol C10H14O^{3, 64}

mp °C	source
Compound Data
Melting point	-6.90 °C	266.25 K
CSID	6657	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	150.2176	H bond donors	1	ACD/LogP	3.17
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.97 g/cm³
SMILES	Oc1ccccc1C(C)(C)C
STD InChIKey	WJQOZHYUIDYNHM-UHFFFAOYAN
Melting Points
-7.00	Alfa Aesar
-6.80	PHYSPROP

2-thiahexane C5H12S^{4, 64}

mp °C	source
Compound Data
Melting point	-97.90 °C	175.25 K
CSID	11834	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	104.2138	H bond donors	0	ACD/LogP	2.48
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.83 g/cm³
SMILES	S(CCCC)C
STD InChIKey	WCXXISMIJBRDQK-UHFFFAOYAX
Melting Points
-98.00	American Petroleum Institute. Research Project 44; Selected ...
-97.80	PHYSPROP

2-thienylsulfonyl chloride C4H3ClO2S2^{3, 64}

mp °C	source
Compound Data
Melting point	29.00 °C	302.15 K
CSID	77127	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	182.6484	H bond donors	0	ACD/LogP	1.67
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.58 g/cm³
SMILES	ClS(=O)(=O)c1sccc1
STD InChIKey	VNNLHYZDXIBHKZ-UHFFFAOYAM
Melting Points
30.00	Alfa Aesar
28.00	PHYSPROP

2-toluenesulfonamide C7H9NO2S^{3, 64}

mp °C	source
Compound Data
Melting point	156.15 °C	429.30 K
CSID	6658	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	171.2169	H bond donors	2	ACD/LogP	0.79
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.27 g/cm³
SMILES	O=S(=O)(c1ccccc1C)N
STD InChIKey	YCMLQMDWSXFTIF-UHFFFAOYAB
Melting Points
156.00	Alfa Aesar
156.30	PHYSPROP

2-undecanone C11H22O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	13.00 °C	286.15 K
CSID	7871	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	170.2918	H bond donors	0	ACD/LogP	4.09
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	0.82 g/cm³
SMILES	O=C(CCCCCCCCC)C
STD InChIKey	KYWIYKKSMDLRDC-UHFFFAOYAV
Melting Points
12.00	Alfa Aesar
13.00	American Petroleum Institute. Research Project 44; Selected ...
12.00	Oxford University MSDS
15.00	PHYSPROP

2-vinylnaphthalene C12H10^{3, 64}

mp °C	source
Compound Data
Melting point	65.50 °C	338.65 K
CSID	12675	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	154.2078	H bond donors	0	ACD/LogP	3.93
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.03 g/cm³
SMILES	c12ccccc1ccc(\C=C)c2
STD InChIKey	KXYAVSFOJVUIHT-UHFFFAOYAO
Melting Points
65.00	Alfa Aesar
66.00	PHYSPROP

2,2-bis(hydroxymethyl)propionic acid C5H10O4^{3, 64}

mp °C	source
Compound Data
Melting point	189.50 °C	462.65 K
CSID	70865	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	134.1305	H bond donors	3	ACD/LogP	-1.90
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.33 g/cm³
SMILES	O=C(O)C(C)(CO)CO
STD InChIKey	PTBDIHRZYDMNKB-UHFFFAOYAV
Melting Points
189.00	Alfa Aesar
190.00	PHYSPROP

2,2-dibromo-2-cyanoacetamide C3H2Br2N2O^{61, 64}

mp °C	source
Compound Data
Melting point	124.00 °C	397.15 K
CSID	23422	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	241.8688	H bond donors	2	ACD/LogP	1.51
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.45 g/cm³
SMILES	BrC(Br)(C#N)C(=O)N
STD InChIKey	UUIVKBHZENILKB-UHFFFAOYAS
Melting Points
123.50	Oxford University MSDS
124.50	PHYSPROP

2,2-dichloroacetamide C2H3Cl2NO^{3, 64}

mp °C	source
Compound Data
Melting point	99.20 °C	372.35 K
CSID	12173	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	127.9573	H bond donors	2	ACD/LogP	-0.12
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.50 g/cm³
SMILES	ClC(Cl)C(=O)N
STD InChIKey	WCGGWVOVFQNRRS-UHFFFAOYAX
Melting Points
99.00	Alfa Aesar
99.40	PHYSPROP

2,2-dichloroacetophenone C8H6Cl2O^{3, 64}

mp °C	source
Compound Data
Melting point	20.75 °C	293.90 K
CSID	21169500	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	189.0386	H bond donors	0	ACD/LogP	2.38
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.31 g/cm³
SMILES	O=C(C(Cl)Cl)c1ccccc1
STD InChIKey	CERJZAHSUZVMCH-UHFFFAOYAC
Melting Points
21.00	Alfa Aesar
20.50	PHYSPROP

2,2-dichloropropane C3H6Cl2^{31, 64}

mp °C	source
Compound Data
Melting point	-33.90 °C	239.25 K
CSID	11170	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	112.9857	H bond donors	0	ACD/LogP	1.88
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.12 g/cm³
SMILES	ClC(Cl)(C)C
STD InChIKey	ZEOVXNVKXIPWMS-UHFFFAOYAS
Melting Points
-34.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-33.80	PHYSPROP

2,2-difluoroethanol C2H4F2O^{3, 64}

mp °C	source
Compound Data
Melting point	-28.10 °C	245.05 K
CSID	119963	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	82.0494	H bond donors	1	ACD/LogP	-0.37
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	FC(F)CO
STD InChIKey	VOGSDFLJZPNWHY-UHFFFAOYAM
Melting Points
-28.00	Alfa Aesar
-28.20	PHYSPROP

2,2-dimethyl-3-ethylpentane C9H20^{4, 64}

mp °C	source
Compound Data
Melting point	-99.15 °C	174.00 K
CSID	26068	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	128.2551	H bond donors	0	ACD/LogP	4.99
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.72 g/cm³
SMILES	CCC(CC)C(C)(C)C
STD InChIKey	CLZCPQKGOAXOJT-UHFFFAOYAN
Melting Points
-99.00	American Petroleum Institute. Research Project 44; Selected ...
-99.30	PHYSPROP

2,2-dimethylbutane C6H14^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-99.75 °C	173.40 K
CSID	6163	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	86.1754	H bond donors	0	ACD/LogP	3.58
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.68 g/cm³
SMILES	CC(C)(C)CC
STD InChIKey	HNRMPXKDFBEGFZ-UHFFFAOYAJ
Melting Points
-100.00	Alfa Aesar
-100.00	American Petroleum Institute. Research Project 44; Selected ...
-100.00	Oxford University MSDS
-99.00	PHYSPROP

2,2-dimethylhexane C8H18^{4, 64}

mp °C	source
Compound Data
Melting point	-121.05 °C	152.10 K
CSID	11064	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	114.2285	H bond donors	0	ACD/LogP	4.64
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.71 g/cm³
SMILES	CC(C)(C)CCCC
STD InChIKey	FLTJDUOFAQWHDF-UHFFFAOYAU
Melting Points
-121.00	American Petroleum Institute. Research Project 44; Selected ...
-121.10	PHYSPROP

2,2-dimethylpentane C7H16^{4, 64}

mp °C	source
Compound Data
Melting point	-123.90 °C	149.25 K
CSID	11055	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	100.2019	H bond donors	0	ACD/LogP	4.11
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.69 g/cm³
SMILES	CC(C)(C)CCC
STD InChIKey	CXOWYJMDMMMMJO-UHFFFAOYAN
Melting Points
-124.00	American Petroleum Institute. Research Project 44; Selected ...
-123.80	PHYSPROP

2,2-dimethylpropane C5H12^{4, 64}

mp °C	source
Compound Data
Melting point	-16.70 °C	256.45 K
CSID	9646	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	72.1488	H bond donors	0	ACD/LogP	3.05
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.65 g/cm³
SMILES	CC(C)(C)C
STD InChIKey	CRSOQBOWXPBRES-UHFFFAOYAR
Melting Points
-17.00	American Petroleum Institute. Research Project 44; Selected ...
-16.40	PHYSPROP

2,2-diphenylpropionic acid C15H14O2^{48, 64}

mp °C	source
Compound Data
Melting point	174.50 °C	447.65 K
CSID	71976	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	226.2705	H bond donors	1	ACD/LogP	3.60
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.15 g/cm³
SMILES	O=C(O)C(c1ccccc1)(c2ccccc2)C
STD InChIKey	ODELFXJUOVNEFZ-UHFFFAOYAO
Melting Points
173.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
176.00	PHYSPROP

2,2,2-tribromoethanol C2H3Br3O^{3, 64}

mp °C	source
Compound Data
Melting point	80.00 °C	353.15 K
CSID	6160	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	282.7566	H bond donors	1	ACD/LogP	2.30
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.87 g/cm³
SMILES	BrC(Br)(Br)CO
STD InChIKey	YFDSDPIBEUFTMI-UHFFFAOYAI
Melting Points
79.00	Alfa Aesar
81.00	PHYSPROP

2,2,2-trichloroethanol C2H3Cl3O^{3, 64}

mp °C	source
Compound Data
Melting point	18.50 °C	291.65 K
CSID	7961	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	149.4036	H bond donors	1	ACD/LogP	1.38
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.60 g/cm³
SMILES	ClC(Cl)(Cl)CO
STD InChIKey	KPWDGTGXUYRARH-UHFFFAOYAW
Melting Points
18.00	Alfa Aesar
19.00	PHYSPROP

2,2,2-trifluoroacetamide C2H2F3NO^{3, 64}

mp °C	source
Compound Data
Melting point	72.75 °C	345.90 K
CSID	61036	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	113.0386	H bond donors	2	ACD/LogP	0.17
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.44 g/cm³
SMILES	FC(F)(F)C(=O)N
STD InChIKey	NRKYWOKHZRQRJR-UHFFFAOYAD
Melting Points
73.00	Alfa Aesar
72.50	PHYSPROP

2,2,2-trifluoroethanol C2H3F3O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-43.67 °C	229.48 K
CSID	21106169	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	100.0398	H bond donors	1	ACD/LogP	0.31
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.32 g/cm³
SMILES	FC(F)(F)CO
STD InChIKey	RHQDFWAXVIIEBN-UHFFFAOYAH
Melting Points
-44.00	Alfa Aesar
-43.50	Oxford University MSDS
-43.50	PHYSPROP

2,2,3,3-tetramethylbutane C8H18^{4, 64}

mp °C	source
Compound Data
Melting point	100.85 °C	374.00 K
CSID	11185	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	114.2285	H bond donors	0	ACD/LogP	4.28
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.71 g/cm³
SMILES	CC(C)(C)C(C)(C)C
STD InChIKey	OMMLUKLXGSRPHK-UHFFFAOYAD
Melting Points
101.00	American Petroleum Institute. Research Project 44; Selected ...
100.70	PHYSPROP

2,2,3,3-tetramethylpentane C9H20^{4, 64}

mp °C	source
Compound Data
Melting point	-9.90 °C	263.25 K
CSID	83703	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	128.2551	H bond donors	0	ACD/LogP	4.81
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.72 g/cm³
SMILES	CC(C)(C)C(C)(C)CC
STD InChIKey	QUKOJKFJIHSBKV-UHFFFAOYAN
Melting Points
-10.00	American Petroleum Institute. Research Project 44; Selected ...
-9.80	PHYSPROP

2,2,3,3,4-pentamethylpentane C10H22^{4, 64}

mp °C	source
Compound Data
Melting point	-36.20 °C	236.95 K
CSID	452968	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	142.2817	H bond donors	0	ACD/LogP	5.15
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.73 g/cm³
SMILES	CC(C)(C)C(C)(C)C(C)C
STD InChIKey	WKQBIIUOSATALN-UHFFFAOYAR
Melting Points
-36.00	American Petroleum Institute. Research Project 44; Selected ...
-36.40	PHYSPROP

2,2,3,3,4,4-hexafluoro-1,5-pentanediol C5H6F6O2^{3, 64}

mp °C	source
Compound Data
Melting point	78.75 °C	351.90 K
CSID	61148	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	212.0904	H bond donors	2	ACD/LogP	0.92
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.53 g/cm³
SMILES	FC(F)(C(F)(F)CO)C(F)(F)CO
STD InChIKey	IELVMUPSWDZWSD-UHFFFAOYAZ
Melting Points
78.00	Alfa Aesar
79.50	PHYSPROP

2,2,3,4,4-pentamethylpentane C10H22^{4, 64}

mp °C	source
Compound Data
Melting point	-38.85 °C	234.30 K
CSID	452969	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	142.2817	H bond donors	0	ACD/LogP	5.15
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.73 g/cm³
SMILES	CC(C)(C(C)C(C)(C)C)C
STD InChIKey	OWFKEHICSVOVAC-UHFFFAOYAN
Melting Points
-39.00	American Petroleum Institute. Research Project 44; Selected ...
-38.70	PHYSPROP

2,2,4-trimethylpentane C8H18^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-107.08 °C	166.07 K
CSID	10445	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	114.2285	H bond donors	0	ACD/LogP	4.46
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.71 g/cm³
SMILES	CC(C)CC(C)(C)C
STD InChIKey	NHTMVDHEPJAVLT-UHFFFAOYAA
Melting Points
-107.00	Alfa Aesar
-107.00	American Petroleum Institute. Research Project 44; Selected ...
-107.00	Oxford University MSDS
-107.30	PHYSPROP

2,2,4,4-tetramethylpentane C9H20^{4, 64}

mp °C	source
Compound Data
Melting point	-66.75 °C	206.40 K
CSID	13439	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	128.2551	H bond donors	0	ACD/LogP	4.81
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.72 g/cm³
SMILES	CC(C)(C)CC(C)(C)C
STD InChIKey	GUMULFRCHLJNDY-UHFFFAOYAF
Melting Points
-67.00	American Petroleum Institute. Research Project 44; Selected ...
-66.50	PHYSPROP

2,2,5-trimethylhexane C9H20^{4, 64}

mp °C	source
Compound Data
Melting point	-105.85 °C	167.30 K
CSID	17976	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	128.2551	H bond donors	0	ACD/LogP	4.99
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.72 g/cm³
SMILES	CC(C)CCC(C)(C)C
STD InChIKey	HHOSMYBYIHNXNO-UHFFFAOYAA
Melting Points
-106.00	American Petroleum Institute. Research Project 44; Selected ...
-105.70	PHYSPROP

2,2,5,5-tetramethylhexane C10H22^{4, 64}

mp °C	source
Compound Data
Melting point	-12.80 °C	260.35 K
CSID	13448	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	142.2817	H bond donors	0	ACD/LogP	5.34
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.73 g/cm³
SMILES	CC(C)(CCC(C)(C)C)C
STD InChIKey	HXQDUXXBVMMIKL-UHFFFAOYAZ
Melting Points
-13.00	American Petroleum Institute. Research Project 44; Selected ...
-12.60	PHYSPROP

2,2'-binaphthalene C20H14^{48, 64}

mp °C	source
Compound Data
Melting point	187.65 °C	460.80 K
CSID	62381	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	254.3252	H bond donors	0	ACD/LogP	6.44
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.14 g/cm³
SMILES	c14ccccc1ccc(c3cc2ccccc2cc3)c4
STD InChIKey	MSBVBOUOMVTWKE-UHFFFAOYAM
Melting Points
187.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
188.30	PHYSPROP

2,2'-bipyridine C10H8N2^{3, 64}

mp °C	source
Compound Data
Melting point	71.00 °C	344.15 K
CSID	13867714	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	156.1839	H bond donors	0	ACD/LogP	1.69
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.11 g/cm³
SMILES	c1ccnc(c1)c2ccccn2
STD InChIKey	ROFVEXUMMXZLPA-UHFFFAOYAP
Melting Points
70.00	Alfa Aesar
72.00	PHYSPROP

2,2'-biquinoline C18H12N2^{3, 64}

mp °C	source
Compound Data
Melting point	194.75 °C	467.90 K
CSID	8105	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	256.3013	H bond donors	0	ACD/LogP	3.82
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.22 g/cm³
SMILES	n1c4c(ccc1c2nc3ccccc3cc2)cccc4
STD InChIKey	WPTCSQBWLUUYDV-UHFFFAOYAV
Melting Points
195.00	Alfa Aesar
194.50	PHYSPROP

2,2'-bithiophene C8H6S2^{3, 64}

mp °C	source
Compound Data
Melting point	32.50 °C	305.65 K
CSID	61428	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	166.2632	H bond donors	0	ACD/LogP	3.71
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.24 g/cm³
SMILES	c1cc(sc1)c2cccs2
STD InChIKey	OHZAHWOAMVVGEL-UHFFFAOYAB
Melting Points
32.00	Alfa Aesar
33.00	PHYSPROP

2,2'-dibromobiphenyl C12H8Br2^{3, 48}

mp °C	source
Compound Data
Melting point	80.50 °C	353.65 K
CSID	74932	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	311.9999	H bond donors	0	ACD/LogP	5.11
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.67 g/cm³
SMILES	Brc2ccccc2c1c(Br)cccc1
STD InChIKey	DRKHIWKXLZCAKP-UHFFFAOYAM
Melting Points
80.00	Alfa Aesar
81.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

2,2'-dihydroxy-4,4'-dimethoxybenzophenone C15H14O5^{3, 64}

mp °C	source
Compound Data
Melting point	137.25 °C	410.40 K
CSID	8252	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	274.2687	H bond donors	2	ACD/LogP	4.10
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.29 g/cm³
SMILES	O=C(c1ccc(OC)cc1O)c2ccc(OC)cc2O
STD InChIKey	SODJJEXAWOSSON-UHFFFAOYAQ
Melting Points
135.00	Alfa Aesar
139.50	PHYSPROP

2,2'-dimethoxybiphenyl C14H14O2^{3, 48, 64}

mp °C	source
Compound Data
Melting point	155.00 °C	428.15 K
CSID	531832	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	214.2598	H bond donors	0	ACD/LogP	3.31
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.06 g/cm³
SMILES	O(c2ccccc2c1ccccc1OC)C
STD InChIKey	VGMKUVCDINAAFC-UHFFFAOYAU
Melting Points
154.00	Alfa Aesar
156.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
155.00	PHYSPROP

2,2'-dimethylbiphenyl C14H14^{4, 64}

mp °C	source
Compound Data
Melting point	18.75 °C	291.90 K
CSID	11304	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	182.261	H bond donors	0	ACD/LogP	4.90
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.97 g/cm³
SMILES	c2(c(c1ccccc1C)cccc2)C
STD InChIKey	ABMKWMASVFVTMD-UHFFFAOYAF
Melting Points
18.00	American Petroleum Institute. Research Project 44; Selected ...
19.50	PHYSPROP

2,2'-iminodiethanol C4H11NO2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	28.33 °C	301.48 K
CSID	13835604	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	105.1356	H bond donors	3	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.07 g/cm³
SMILES	C(CO)NCCO
STD InChIKey	ZBCBWPMODOFKDW-UHFFFAOYAO
Melting Points
29.00	Alfa Aesar
28.00	Oxford University MSDS
28.00	PHYSPROP

2,2',2''-nitrilotriethanol C6H15NO3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	20.00 °C	293.15 K
CSID	13835630	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	149.1882	H bond donors	3	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	9	Predicted density	1.17 g/cm³
SMILES	OCCN(CCO)CCO
STD InChIKey	GSEJCLTVZPLZKY-UHFFFAOYAL
Melting Points
20.00	Alfa Aesar
19.50	Oxford University MSDS
20.50	PHYSPROP

2,2',4,4'-tetrahydroxybenzophenone C13H10O5^{3, 64}

mp °C	source
Compound Data
Melting point	201.25 °C	474.40 K
CSID	8253	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	246.2155	H bond donors	4	ACD/LogP	3.16
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.53 g/cm³
SMILES	O=C(c1ccc(O)cc1O)c2ccc(O)cc2O
STD InChIKey	WXNRYSGJLQFHBR-UHFFFAOYAO
Melting Points
201.00	Alfa Aesar
201.50	PHYSPROP

2,3-dichloro-5,6-dicyanobenzoquinone C8Cl2N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	214.75 °C	487.90 K
CSID	6517	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	227.0038	H bond donors	0	ACD/LogP	-0.54
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.70 g/cm³
SMILES	ClC=1C(=O)C(\C#N)=C(\C#N)C(=O)C=1Cl
STD InChIKey	HZNVUJQVZSTENZ-UHFFFAOYAL
Melting Points
215.00	Alfa Aesar
214.50	PHYSPROP

2,3-dichloroaniline C6H5Cl2N^{2, 3, 64}

mp °C	source
Compound Data
Melting point	23.33 °C	296.48 K
CSID	21111810	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	162.0166	H bond donors	2	ACD/LogP	2.66
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	Nc1cccc(Cl)c1Cl
STD InChIKey	BRPSAOUFIJSKOT-UHFFFAOYAL
Melting Points
24.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
22.00	Alfa Aesar
24.00	PHYSPROP

2,3-dichloroanisole C7H6Cl2O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	31.67 °C	304.82 K
CSID	15310	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	177.0279	H bond donors	0	ACD/LogP	3.38
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	Clc1c(OC)cccc1Cl
STD InChIKey	HFEASCCDHUVYKU-UHFFFAOYAA
Melting Points
31.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
32.00	Alfa Aesar
32.00	PHYSPROP

2,3-dichlorobenzoic acid C7H4Cl2O2^{3, 64}

mp °C	source
Compound Data
Melting point	168.50 °C	441.65 K
CSID	5562	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	191.0115	H bond donors	1	ACD/LogP	2.92
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.52 g/cm³
SMILES	Clc1c(C(=O)O)cccc1Cl
STD InChIKey	QAOJBHRZQQDFHA-UHFFFAOYAD
Melting Points
168.00	Alfa Aesar
169.00	PHYSPROP

2,3-dichloronitrobenzene C6H3Cl2NO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	61.83 °C	334.98 K
CSID	21106574	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	191.9995	H bond donors	0	ACD/LogP	2.90
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.53 g/cm³
SMILES	Clc1c(cccc1Cl)[N+]([O-])=O
STD InChIKey	CMVQZRLQEOAYSW-UHFFFAOYAP
Melting Points
62.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
62.00	Alfa Aesar
61.50	PHYSPROP

2,3-dichlorophenol C6H4Cl2O^{2, 3, 28, 61, 64, 72}

mp °C	source
Compound Data
Melting point	57.67 °C	330.82 K
CSID	10857	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	163.0014	H bond donors	1	ACD/LogP	2.83
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.46 g/cm³
SMILES	Clc1c(O)cccc1Cl
STD InChIKey	UMPSXRYVXUPCOS-UHFFFAOYAZ
Melting Points
59.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
59.00	Alfa Aesar
58.00	CRC Handbook of Chemistry and Physics
56.00	Oxford University MSDS
58.00	PHYSPROP
56.00	Sigma-Aldrich

2,3-dichloropyridine C5H3Cl2N^{3, 64}

mp °C	source
Compound Data
Melting point	66.50 °C	339.65 K
CSID	16094	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	147.99	H bond donors	0	ACD/LogP	2.12
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.39 g/cm³
SMILES	c1cc(c(nc1)Cl)Cl
STD InChIKey	MAKFMOSBBNKPMS-UHFFFAOYAM
Melting Points
67.00	Alfa Aesar
66.00	PHYSPROP

2,3-dichloroquinoxaline C8H4Cl2N2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	152.67 °C	425.82 K
CSID	15796	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	199.0368	H bond donors	0	ACD/LogP	2.97
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.49 g/cm³
SMILES	c1ccc2c(c1)nc(c(n2)Cl)Cl
STD InChIKey	SPSSDDOTEZKOOV-UHFFFAOYAN
Melting Points
153.00	Alfa Aesar
152.00	Oxford University MSDS
153.00	PHYSPROP

2,3-dichlorotoluene C7H6Cl2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	5.33 °C	278.48 K
CSID	31931	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	161.0285	H bond donors	0	ACD/LogP	3.74
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.24 g/cm³
SMILES	Clc1c(cccc1Cl)C
STD InChIKey	GWLKCPXYBLCEKC-UHFFFAOYAA
Melting Points
6.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
4.00	Alfa Aesar
6.00	PHYSPROP

2,3-difluorobenzoic acid C7H4F2O2^{3, 64}

mp °C	source
Compound Data
Melting point	163.00 °C	436.15 K
CSID	328957	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	158.1023	H bond donors	1	ACD/LogP	2.03
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.43 g/cm³
SMILES	Fc1c(C(=O)O)cccc1F
STD InChIKey	JLZVIWSFUPLSOR-UHFFFAOYAR
Melting Points
162.00	Alfa Aesar
164.00	PHYSPROP

2,3-dihydroxybenzoic acid C7H6O4^{3, 32, 64}

mp °C	source
Compound Data
Melting point	204.67 °C	477.82 K
CSID	18	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	154.1201	H bond donors	3	ACD/LogP	1.62
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.56 g/cm³
SMILES	c1cc(c(c(c1)O)O)C(=O)O
STD InChIKey	GLDQAMYCGOIJDV-UHFFFAOYAE
Melting Points
206.00	Alfa Aesar
204.00	DrugBank
204.00	PHYSPROP

2,3-dihydroxynaphthalene C10H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	163.00 °C	436.15 K
CSID	6824	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	160.1693	H bond donors	2	ACD/LogP	2.11
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.33 g/cm³
SMILES	Oc2cc1c(cccc1)cc2O
STD InChIKey	JRNGUTKWMSBIBF-UHFFFAOYAQ
Melting Points
164.00	Alfa Aesar
162.00	PHYSPROP

2,3-dimethoxybenzonitrile C9H9NO2^{3, 61}

mp °C	source
Compound Data
Melting point	45.25 °C	318.40 K
CSID	20548	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	163.1733	H bond donors	0	ACD/LogP	1.57
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.12 g/cm³
SMILES	N#Cc1cccc(OC)c1OC
STD InChIKey	LBXGBNHUNHWYRM-UHFFFAOYAW
Melting Points
46.00	Alfa Aesar
44.50	Oxford University MSDS

2,3-dimethyl-1-butene C6H12^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-157.10 °C	116.05 K
CSID	10775	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	84.1595	H bond donors	0	ACD/LogP	3.27
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.69 g/cm³
SMILES	C=C(/C)C(C)C
STD InChIKey	OWWIWYDDISJUMY-UHFFFAOYAI
Melting Points
-157.00	Alfa Aesar
-157.00	American Petroleum Institute. Research Project 44; Selected ...
-157.30	PHYSPROP

2,3-dimethyl-2-hexene C8H16^{4, 64}

mp °C	source
Compound Data
Melting point	-115.05 °C	158.10 K
CSID	21998	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	112.2126	H bond donors	0	ACD/LogP	4.53
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.73 g/cm³
SMILES	C(=C(/C)CCC)(\C)C
STD InChIKey	RGYAVZGBAJFMIZ-UHFFFAOYAY
Melting Points
-115.00	American Petroleum Institute. Research Project 44; Selected ...
-115.10	PHYSPROP

2,3-dimethyl-2-pentene C7H14^{4, 64}

mp °C	source
Compound Data
Melting point	-118.15 °C	155.00 K
CSID	23718	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	98.1861	H bond donors	0	ACD/LogP	4.00
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.71 g/cm³
SMILES	C(=C(/C)CC)(\C)C
STD InChIKey	WFHALSLYRWWUGH-UHFFFAOYAT
Melting Points
-118.00	American Petroleum Institute. Research Project 44; Selected ...
-118.30	PHYSPROP

2,3-dimethylaniline C8H11N^{2, 3}

mp °C	source
Compound Data
Melting point	2.50 °C	275.65 K
CSID	13840647	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	121.1796	H bond donors	2	ACD/LogP	1.86
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.97 g/cm³
SMILES	Cc1cccc(N)c1C
STD InChIKey	VVAKEQGKZNKUSU-UHFFFAOYAN
Melting Points
2.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
3.00	Alfa Aesar

2,3-dimethylbenzoic acid C9H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	145.50 °C	418.65 K
CSID	11289	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	150.1745	H bond donors	1	ACD/LogP	2.81
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.12 g/cm³
SMILES	O=C(O)c1cccc(c1C)C
STD InChIKey	RIZUCYSQUWMQLX-UHFFFAOYAN
Melting Points
145.00	Alfa Aesar
146.00	PHYSPROP

2,3-dimethylbutane C6H14^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-128.70 °C	144.45 K
CSID	6340	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	86.1754	H bond donors	0	ACD/LogP	3.45
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.67 g/cm³
SMILES	CC(C)C(C)C
STD InChIKey	ZFFMLCVRJBZUDZ-UHFFFAOYAY
Melting Points
-129.00	Alfa Aesar
-129.00	American Petroleum Institute. Research Project 44; Selected ...
-128.00	Oxford University MSDS
-128.80	PHYSPROP

2,3-dimethylphenol C8H10O^{3, 28, 31, 64, 72}

mp °C	source
Compound Data
Melting point	72.76 °C	345.91 K
CSID	13839151	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	122.1644	H bond donors	1	ACD/LogP	2.40
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.01 g/cm³
SMILES	Cc1cccc(O)c1C
STD InChIKey	QWBBPBRQALCEIZ-UHFFFAOYAU
Melting Points
72.00	Alfa Aesar
72.50	CRC Handbook of Chemistry and Physics
75.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
72.80	PHYSPROP
71.50	Sigma-Aldrich

2,3-diphenyl-2-cyclopropen-1-one C15H10O^{3, 64}

mp °C	source
Compound Data
Melting point	119.50 °C	392.65 K
CSID	58568	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	206.2393	H bond donors	0	ACD/LogP	3.78
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.23 g/cm³
SMILES	O=C2C(=C2\c1ccccc1)\c3ccccc3
STD InChIKey	HCIBTBXNLVOFER-UHFFFAOYAZ
Melting Points
120.00	Alfa Aesar
119.00	PHYSPROP

2,3-diphenylquinoxaline C20H14N2^{3, 61}

mp °C	source
Compound Data
Melting point	126.25 °C	399.40 K
CSID	66909	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	282.3386	H bond donors	0	ACD/LogP	4.24
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	n1c4ccccc4nc(c1c2ccccc2)c3ccccc3
STD InChIKey	RSNQVABHABAKEZ-UHFFFAOYAA
Melting Points
126.00	Alfa Aesar
126.50	Oxford University MSDS

2,3,3-trimethyl-1-butene C7H14^{4, 64}

mp °C	source
Compound Data
Melting point	-109.95 °C	163.20 K
CSID	11179	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	98.1861	H bond donors	0	ACD/LogP	3.62
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.71 g/cm³
SMILES	C=C(/C)C(C)(C)C
STD InChIKey	AUYRUAVCWOAHQN-UHFFFAOYAR
Melting Points
-110.00	American Petroleum Institute. Research Project 44; Selected ...
-109.90	PHYSPROP

2,3,3-trimethylhexane C9H20^{4, 64}

mp °C	source
Compound Data
Melting point	-116.90 °C	156.25 K
CSID	26065	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	128.2551	H bond donors	0	ACD/LogP	4.99
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.72 g/cm³
SMILES	CC(C)C(C)(C)CCC
STD InChIKey	DJYSEQMMCZAKGT-UHFFFAOYAV
Melting Points
-117.00	American Petroleum Institute. Research Project 44; Selected ...
-116.80	PHYSPROP

2,3,3-trimethylpentane C8H18^{4, 64}

mp °C	source
Compound Data
Melting point	-100.95 °C	172.20 K
CSID	10742	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	114.2285	H bond donors	0	ACD/LogP	4.46
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.71 g/cm³
SMILES	CC(C)C(C)(C)CC
STD InChIKey	OKVWYBALHQFVFP-UHFFFAOYAT
Melting Points
-101.00	American Petroleum Institute. Research Project 44; Selected ...
-100.90	PHYSPROP

2,3,3,4-tetramethylpentane C9H20^{4, 64}

mp °C	source
Compound Data
Melting point	-102.05 °C	171.10 K
CSID	26070	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	128.2551	H bond donors	0	ACD/LogP	4.80
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.72 g/cm³
SMILES	CC(C)C(C)(C)C(C)C
STD InChIKey	JLCYYQOQSAMWTA-UHFFFAOYAI
Melting Points
-102.00	American Petroleum Institute. Research Project 44; Selected ...
-102.10	PHYSPROP

2,3,4-trihydroxyacetophenone C8H8O4^{3, 64}

mp °C	source
Compound Data
Melting point	172.00 °C	445.15 K
CSID	10256	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	168.1467	H bond donors	3	ACD/LogP	1.73
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.45 g/cm³
SMILES	O=C(c1c(O)c(O)c(O)cc1)C
STD InChIKey	XIROXSOOOAZHLL-UHFFFAOYAA
Melting Points
171.00	Alfa Aesar
173.00	PHYSPROP

2,3,4-trimethoxybenzoic acid C10H12O5^{3, 64}

mp °C	source
Compound Data
Melting point	100.75 °C	373.90 K
CSID	10833	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	212.1993	H bond donors	1	ACD/LogP	1.38
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.22 g/cm³
SMILES	O=C(O)c1c(OC)c(OC)c(OC)cc1
STD InChIKey	HZNQSWJZTWOTKM-UHFFFAOYAS
Melting Points
101.00	Alfa Aesar
100.50	PHYSPROP

2,3,4-trimethyl-2-pentene C8H16^{4, 64}

mp °C	source
Compound Data
Melting point	-113.20 °C	159.95 K
CSID	10796	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	112.2126	H bond donors	0	ACD/LogP	4.35
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.73 g/cm³
SMILES	C(=C(/C)C(C)C)(\C)C
STD InChIKey	SZFRZEBLZFTODC-UHFFFAOYAT
Melting Points
-113.00	American Petroleum Institute. Research Project 44; Selected ...
-113.40	PHYSPROP

2,3,4-trimethylpentane C8H18^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-109.40 °C	163.75 K
CSID	10795	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	114.2285	H bond donors	0	ACD/LogP	4.45
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.71 g/cm³
SMILES	CC(C)C(C)C(C)C
STD InChIKey	RLPGDEORIPLBNF-UHFFFAOYAR
Melting Points
-110.00	Alfa Aesar
-109.00	American Petroleum Institute. Research Project 44; Selected ...
-109.20	PHYSPROP

2,3,4,5,6-pentafluorobenzamide C7H18N2^{3, 64}

mp °C	source
Compound Data
Melting point	28.45 °C	301.60 K
CSID	62737	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	130.2312	H bond donors	4	ACD/LogP	0.57
Phase 25 °C	solid	Rotatable bonds	8	Predicted density	0.86 g/cm³
SMILES	NCCCCCCCN
STD InChIKey	PWSKHLMYTZNYKO-UHFFFAOYAF
Melting Points
28.00	Alfa Aesar
28.90	PHYSPROP

2,3,4,5,6-pentafluorobenzyl alcohol C7H3F5O^{3, 32, 64}

mp °C	source
Compound Data
Melting point	36.33 °C	309.48 K
CSID	9535	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	198.0901	H bond donors	1	ACD/LogP	1.22
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.59 g/cm³
SMILES	Fc1c(c(F)c(F)c(F)c1F)CO
STD InChIKey	PGJYYCIOYBZTPU-UHFFFAOYAP
Melting Points
34.00	Alfa Aesar
37.50	DrugBank
37.50	PHYSPROP

2,3,4,5,6-pentafluorotoluene C7H3F5^{3, 64}

mp °C	source
Compound Data
Melting point	-29.90 °C	243.25 K
CSID	21168888	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	182.0907	H bond donors	0	ACD/LogP	2.86
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.44 g/cm³
SMILES	Fc1c(C)c(F)c(F)c(F)c1F
STD InChIKey	SXPRVMIZFRCAGC-UHFFFAOYAI
Melting Points
-30.00	Alfa Aesar
-29.80	PHYSPROP

2,3,5-tribromothiophene C4HBr3S^{3, 64}

mp °C	source
Compound Data
Melting point	28.00 °C	301.15 K
CSID	69057	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	320.8277	H bond donors	0	ACD/LogP	4.10
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	2.52 g/cm³
SMILES	Brc1sc(Br)c(Br)c1
STD InChIKey	SKDNDSLDRLEELJ-UHFFFAOYAQ
Melting Points
27.00	Alfa Aesar
29.00	PHYSPROP

2,3,5-trimethylphenol C9H12O^{3, 64}

mp °C	source
Compound Data
Melting point	93.75 °C	366.90 K
CSID	12244	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	136.191	H bond donors	1	ACD/LogP	2.86
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.00 g/cm³
SMILES	Oc1cc(cc(c1C)C)C
STD InChIKey	OGRAOKJKVGDSFR-UHFFFAOYAF
Melting Points
94.00	Alfa Aesar
93.50	PHYSPROP

2,3,5,6-tetrachloropyridine C5HCl4N^{3, 64}

mp °C	source
Compound Data
Melting point	90.75 °C	363.90 K
CSID	16096	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	216.8801	H bond donors	0	ACD/LogP	3.38
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.66 g/cm³
SMILES	Clc1c(Cl)nc(Cl)c(Cl)c1
STD InChIKey	FATBKZJZAHWCSL-UHFFFAOYAH
Melting Points
91.00	Alfa Aesar
90.50	PHYSPROP

2,3,5,6-tetrafluoroaniline C6H3F4N^{3, 64}

mp °C	source
Compound Data
Melting point	31.25 °C	304.40 K
CSID	21112533	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	165.0883	H bond donors	2	ACD/LogP	2.54
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.52 g/cm³
SMILES	Fc1cc(F)c(F)c(N)c1F
STD InChIKey	SPSWJTZNOXMMMV-UHFFFAOYAI
Melting Points
31.00	Alfa Aesar
31.50	PHYSPROP

2,3,5,6-tetrafluorophenylhydrazine C6H4F4N2^{3, 64}

mp °C	source
Compound Data
Melting point	90.50 °C	363.65 K
CSID	62756	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	180.103	H bond donors	3	ACD/LogP	2.18
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.59 g/cm³
SMILES	Fc1c(F)cc(F)c(F)c1NN
STD InChIKey	TYMFVEOXNZYYTF-UHFFFAOYAD
Melting Points
89.00	Alfa Aesar
92.00	PHYSPROP

2,3,5,6-tetramethylbenzyl chloride C11H15Cl^{3, 3, 48, 75}

mp °C	source
Compound Data
Melting point	70.00 °C	343.15 K
CSID	73945	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	182.6898	H bond donors	0	ACD/LogP	4.33
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.00 g/cm³
SMILES	ClCc1c(c(cc(c1C)C)C)C
STD InChIKey	UGAPPXGBBWAIGT-UHFFFAOYAT
Melting Points
70.00	Alfa Aesar
69.50	Alfa Aesar
70.50	TauChem
Values not used in calculating the average melting point
168.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...¹
1. clearly out of range JCB

2,3,6-trichlorophenol C6H3Cl3O^{61, 64}

mp °C	source
Compound Data
Melting point	57.00 °C	330.15 K
CSID	13029	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	197.4464	H bond donors	1	ACD/LogP	3.33
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.60 g/cm³
SMILES	Clc1c(O)c(Cl)ccc1Cl
STD InChIKey	XGCHAIDDPMFRLJ-UHFFFAOYAK
Melting Points
56.00	Oxford University MSDS
58.00	PHYSPROP

2,3,6-trifluorobenzoic acid C7H3F3O2^{3, 64}

mp °C	source
Compound Data
Melting point	130.75 °C	403.90 K
CSID	453633	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	176.0927	H bond donors	1	ACD/LogP	2.10
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.54 g/cm³
SMILES	Fc1c(C(=O)O)c(F)ccc1F
STD InChIKey	MGUPHQGQNHDGNK-UHFFFAOYAZ
Melting Points
131.00	Alfa Aesar
130.50	PHYSPROP

2,4-di-t-butylphenol C14H22O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	55.33 °C	328.48 K
CSID	7037	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	206.3239	H bond donors	1	ACD/LogP	4.86
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	0.93 g/cm³
SMILES	Oc1ccc(cc1C(C)(C)C)C(C)(C)C
STD InChIKey	ICKWICRCANNIBI-UHFFFAOYAJ
Melting Points
55.00	Alfa Aesar
54.50	Oxford University MSDS
56.50	PHYSPROP

2,4-diaminotoluene C7H10N2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	98.33 °C	371.48 K
CSID	6991	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	122.1677	H bond donors	4	ACD/LogP	0.15
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.11 g/cm³
SMILES	Nc1cc(N)c(cc1)C
STD InChIKey	VOZKAJLKRJDJLL-UHFFFAOYAX
Melting Points
97.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
99.00	Alfa Aesar
99.00	PHYSPROP

2,4-dibromoaniline C6H5Br2N^{2, 3, 64}

mp °C	source
Compound Data
Melting point	79.17 °C	352.32 K
CSID	11509	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	250.9186	H bond donors	2	ACD/LogP	3.26
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.02 g/cm³
SMILES	Brc1cc(Br)c(N)cc1
STD InChIKey	DYSRXWYRUJCNFI-UHFFFAOYAA
Melting Points
78.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
80.00	Alfa Aesar
79.50	PHYSPROP

2,4-dibromophenol C6H4Br2O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	38.33 °C	311.48 K
CSID	11510	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	251.9034	H bond donors	1	ACD/LogP	3.43
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.10 g/cm³
SMILES	Brc1cc(Br)c(O)cc1
STD InChIKey	FAXWFCTVSHEODL-UHFFFAOYAP
Melting Points
40.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
37.00	Alfa Aesar
38.00	PHYSPROP

2,4-dichloro-1-nitrobenzene C6H3Cl2NO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	31.62 °C	304.77 K
CSID	21106035	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	191.9995	H bond donors	0	ACD/LogP	3.00
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.53 g/cm³
SMILES	O=[N+]([O-])c1ccc(Cl)cc1Cl
STD InChIKey	QUIMTLZDMCNYGY-UHFFFAOYAW
Melting Points
31.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
31.00	Alfa Aesar
30.50	Oxford University MSDS
34.00	PHYSPROP

2,4-dichloro-6-methylpyrimidine C5H4Cl2N2^{3, 64}

mp °C	source
Compound Data
Melting point	46.25 °C	319.40 K
CSID	71784	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	163.0047	H bond donors	0	ACD/LogP	1.61
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.40 g/cm³
SMILES	Cc1cc(nc(n1)Cl)Cl
STD InChIKey	BTLKROSJMNFSQZ-UHFFFAOYAF
Melting Points
46.00	Alfa Aesar
46.50	PHYSPROP

2,4-dichloroacetophenone C8H6Cl2O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	33.50 °C	306.65 K
CSID	21106529	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	189.0386	H bond donors	0	ACD/LogP	2.79
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.30 g/cm³
SMILES	O=C(C)c1ccc(Cl)cc1Cl
STD InChIKey	XMCRWEBERCXJCH-UHFFFAOYAG
Melting Points
34.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
33.00	Alfa Aesar
33.50	PHYSPROP

2,4-dichloroaniline C6H5Cl2N^{2, 3, 64}

mp °C	source
Compound Data
Melting point	61.83 °C	334.98 K
CSID	13860817	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	162.0166	H bond donors	2	ACD/LogP	2.74
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	Clc1cc(Cl)c(N)cc1
STD InChIKey	KQCMTOWTPBNWDB-UHFFFAOYAS
Melting Points
61.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
61.00	Alfa Aesar
63.50	PHYSPROP

2,4-dichloroanisole C7H6Cl2O^{3, 64}

mp °C	source
Compound Data
Melting point	27.25 °C	300.40 K
CSID	10648	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	177.0279	H bond donors	0	ACD/LogP	3.38
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	Clc1cc(Cl)ccc1OC
STD InChIKey	CICQUFBZCADHHX-UHFFFAOYAA
Melting Points
26.00	Alfa Aesar
28.50	PHYSPROP

2,4-dichlorobenzaldehyde C7H4Cl2O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	72.00 °C	345.15 K
CSID	12830	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	175.0121	H bond donors	0	ACD/LogP	2.91
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	O=Cc1ccc(Cl)cc1Cl
STD InChIKey	YSFBEAASFUWWHU-UHFFFAOYAZ
Melting Points
73.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
71.00	Alfa Aesar
72.00	PHYSPROP

2,4-dichlorobenzoyl chloride C7H3Cl3O^{3, 64}

mp °C	source
Compound Data
Melting point	17.25 °C	290.40 K
CSID	60012	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	209.4571	H bond donors	0	ACD/LogP	3.16
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.50 g/cm³
SMILES	O=C(Cl)c1ccc(Cl)cc1Cl
STD InChIKey	CEOCVKWBUWKBKA-UHFFFAOYAU
Melting Points
18.00	Alfa Aesar
16.50	PHYSPROP

2,4-dichlorobenzyl alcohol C7H6Cl2O^{3, 64}

mp °C	source
Compound Data
Melting point	59.25 °C	332.40 K
CSID	14918	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	177.0279	H bond donors	1	ACD/LogP	2.24
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.39 g/cm³
SMILES	Clc1cc(Cl)ccc1CO
STD InChIKey	DBHODFSFBXJZNY-UHFFFAOYAI
Melting Points
59.00	Alfa Aesar
59.50	PHYSPROP

2,4-dichlorobenzyl chloride C7H5Cl3^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-2.87 °C	270.28 K
CSID	6942	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	195.4736	H bond donors	0	ACD/LogP	3.69
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.39 g/cm³
SMILES	ClCc1ccc(Cl)cc1Cl
STD InChIKey	IRSVDHPYXFLLDS-UHFFFAOYAR
Melting Points
-3.00	Alfa Aesar
-3.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-2.60	PHYSPROP

2,4-dichlorophenol C6H4Cl2O^{2, 3, 64, 70}

mp °C	source
Compound Data
Melting point	43.75 °C	316.90 K
CSID	8140	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	163.0014	H bond donors	1	ACD/LogP	3.00
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.46 g/cm³
SMILES	Clc1cc(Cl)c(O)cc1
STD InChIKey	HFZWRUODUSTPEG-UHFFFAOYAU
Melting Points
43.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
42.00	Alfa Aesar
45.00	PHYSPROP
45.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

2,4-dichlorotoluene C7H6Cl2^{3, 64}

mp °C	source
Compound Data
Melting point	-13.25 °C	259.90 K
CSID	21111905	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	161.0285	H bond donors	0	ACD/LogP	3.88
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.24 g/cm³
SMILES	Clc1cc(Cl)c(C)cc1
STD InChIKey	FUNUTBJJKQIVSY-UHFFFAOYAA
Melting Points
-13.00	Alfa Aesar
-13.50	PHYSPROP

2,4-difluoro-1-nitrobenzene C6H3F2NO2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	9.60 °C	282.75 K
CSID	21106036	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	159.0903	H bond donors	0	ACD/LogP	1.58
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.45 g/cm³
SMILES	O=[N+]([O-])c1ccc(F)cc1F
STD InChIKey	RJXOVESYJFXCGI-UHFFFAOYAO
Melting Points
10.00	Alfa Aesar
9.00	Oxford University MSDS
9.80	PHYSPROP

2,4-difluoroaniline C6H5F2N^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-7.67 °C	265.48 K
CSID	9328	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	129.1074	H bond donors	2	ACD/LogP	1.52
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	Fc1ccc(N)c(F)c1
STD InChIKey	CEPCPXLLFXPZGW-UHFFFAOYAI
Melting Points
-8.00	Alfa Aesar
-7.50	Oxford University MSDS
-7.50	PHYSPROP

2,4-difluorobenzoic acid C7H4F2O2^{3, 64}

mp °C	source
Compound Data
Melting point	188.50 °C	461.65 K
CSID	66716	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	158.1023	H bond donors	1	ACD/LogP	2.07
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.43 g/cm³
SMILES	O=C(O)c1ccc(F)cc1F
STD InChIKey	NJYBIFYEWYWYAN-UHFFFAOYAW
Melting Points
188.00	Alfa Aesar
189.00	PHYSPROP

2,4-dihydroxyacetophenone C8H8O3^{3, 64}

mp °C	source
Compound Data
Melting point	145.00 °C	418.15 K
CSID	6724	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	152.1473	H bond donors	2	ACD/LogP	1.74
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.29 g/cm³
SMILES	O=C(c1ccc(O)cc1O)C
STD InChIKey	SULYEHHGGXARJS-UHFFFAOYAF
Melting Points
144.00	Alfa Aesar
146.00	PHYSPROP

2,4-dihydroxybenzaldehyde C7H6O3^{2, 3, 48, 61, 64}

mp °C	source
Compound Data
Melting point	135.60 °C	408.75 K
CSID	6943	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	138.1207	H bond donors	2	ACD/LogP	1.38
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.41 g/cm³
SMILES	O=Cc1ccc(O)cc1O
STD InChIKey	IUNJCFABHJZSKB-UHFFFAOYAX
Melting Points
135.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
136.00	Alfa Aesar
136.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
136.00	Oxford University MSDS
135.00	PHYSPROP

2,4-dihydroxybenzoic acid C7H6O4^{2, 32}

mp °C	source
Compound Data
Melting point	225.50 °C	498.65 K
CSID	1446	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	154.1201	H bond donors	3	ACD/LogP	1.76
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.56 g/cm³
SMILES	c1cc(c(cc1O)O)C(=O)O
STD InChIKey	UIAFKZKHHVMJGS-UHFFFAOYAR
Melting Points
225.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
226.00	DrugBank

2,4-dihydroxybenzophenone C13H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	145.00 °C	418.15 K
CSID	8254	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	214.2167	H bond donors	2	ACD/LogP	3.17
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.30 g/cm³
SMILES	O=C(c1ccc(O)cc1O)c2ccccc2
STD InChIKey	ZXDDPOHVAMWLBH-UHFFFAOYAB
Melting Points
146.00	Alfa Aesar
144.00	PHYSPROP

2,4-dihydroxypropiophenone C9H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	99.50 °C	372.65 K
CSID	72148	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	166.1739	H bond donors	2	ACD/LogP	2.27
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.24 g/cm³
SMILES	O=C(c1ccc(O)cc1O)CC
STD InChIKey	LLBBBYLDTDJMNU-UHFFFAOYAE
Melting Points
100.00	Alfa Aesar
99.00	PHYSPROP

2,4-diisocyanato-1-methylbenzene C9H6N2O2^{3, 61, 64, 64, 64}

mp °C	source
Compound Data
Melting point	20.40 °C	293.55 K
CSID	13835351	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	174.1561	H bond donors	0	ACD/LogP	3.47
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.14 g/cm³
SMILES	Cc1ccc(cc1\N=C=O)\N=C=O
STD InChIKey	DVKJHBMWWAPEIU-UHFFFAOYAL
Melting Points
21.00	Alfa Aesar
20.50	Oxford University MSDS
20.50	PHYSPROP
20.00	PHYSPROP
20.00	PHYSPROP

2,4-dimethoxy-1-nitrobenzene C8H9NO4^{3, 64}

mp °C	source
Compound Data
Melting point	75.25 °C	348.40 K
CSID	70990	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	183.1614	H bond donors	0	ACD/LogP	1.69
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.23 g/cm³
SMILES	[O-][N+](=O)c1ccc(OC)cc1OC
STD InChIKey	XXWIYOBCHKCWNT-UHFFFAOYAL
Melting Points
74.00	Alfa Aesar
76.50	PHYSPROP

2,4-dimethoxyacetophenone C10H12O3^{2, 3}

mp °C	source
Compound Data
Melting point	40.50 °C	313.65 K
CSID	63208	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	180.2005	H bond donors	0	ACD/LogP	1.84
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.07 g/cm³
SMILES	O=C(c1ccc(OC)cc1OC)C
STD InChIKey	VQTDPCRSXHFMOL-UHFFFAOYAO
Melting Points
41.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
40.00	Alfa Aesar

2,4-dimethoxyaniline C8H11NO2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	34.00 °C	307.15 K
CSID	16685	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	153.1784	H bond donors	2	ACD/LogP	0.78
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.10 g/cm³
SMILES	O(c1cc(OC)ccc1N)C
STD InChIKey	GEQNZVKIDIPGCO-UHFFFAOYAU
Melting Points
35.00	Alfa Aesar
33.50	Oxford University MSDS
33.50	PHYSPROP

2,4-dimethoxybenzaldehyde C9H10O3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	71.00 °C	344.15 K
CSID	62390	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	166.1739	H bond donors	0	ACD/LogP	1.66
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.11 g/cm³
SMILES	O=Cc1ccc(OC)cc1OC
STD InChIKey	LWRSYTXEQUUTKW-UHFFFAOYAQ
Melting Points
72.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
69.00	Alfa Aesar
72.00	PHYSPROP

2,4-dimethyl-1-nitrobenzene C8H9NO2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	7.33 °C	280.48 K
CSID	6725	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	151.1626	H bond donors	0	ACD/LogP	2.87
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.13 g/cm³
SMILES	O=[N+]([O-])c1ccc(cc1C)C
STD InChIKey	BBUPBICWUURTNP-UHFFFAOYAF
Melting Points
6.00	Alfa Aesar
7.00	Oxford University MSDS
9.00	PHYSPROP

2,4-dimethyl-1-pentene C7H14^{4, 64}

mp °C	source
Compound Data
Melting point	-124.05 °C	149.10 K
CSID	15794	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	98.1861	H bond donors	0	ACD/LogP	3.80
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.70 g/cm³
SMILES	C=C(/C)CC(C)C
STD InChIKey	LXQPBCHJNIOMQU-UHFFFAOYAS
Melting Points
-124.00	American Petroleum Institute. Research Project 44; Selected ...
-124.10	PHYSPROP

2,4-dimethyl-2-pentene C7H14^{4, 64}

mp °C	source
Compound Data
Melting point	-127.85 °C	145.30 K
CSID	11757	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	98.1861	H bond donors	0	ACD/LogP	3.79
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.71 g/cm³
SMILES	C(=C\C(C)C)(\C)C
STD InChIKey	VVCFYASOGFVJFN-UHFFFAOYAT
Melting Points
-128.00	American Petroleum Institute. Research Project 44; Selected ...
-127.70	PHYSPROP

2,4-dimethylpentane C7H16^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-120.63 °C	152.52 K
CSID	7619	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	100.2019	H bond donors	0	ACD/LogP	4.11
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.69 g/cm³
SMILES	CC(C)CC(C)C
STD InChIKey	BZHMBWZPUJHVEE-UHFFFAOYAW
Melting Points
-123.00	Alfa Aesar
-119.00	American Petroleum Institute. Research Project 44; Selected ...
-119.90	PHYSPROP

2,4-dimethylphenol C8H10O^{3, 31, 64}

mp °C	source
Compound Data
Melting point	24.50 °C	297.65 K
CSID	13839123	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	122.1644	H bond donors	1	ACD/LogP	2.40
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.01 g/cm³
SMILES	Cc1ccc(O)c(C)c1
STD InChIKey	KUFFULVDNCHOFZ-UHFFFAOYAC
Melting Points
22.00	Alfa Aesar
27.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
24.50	PHYSPROP

2,4-dinitro-1-naphthol C10H6N2O5^{3, 61, 64}

mp °C	source
Compound Data
Melting point	131.50 °C	404.65 K
CSID	11309	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	234.165	H bond donors	1	ACD/LogP	2.97
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.61 g/cm³
SMILES	[O-][N+](=O)c2c1ccccc1c(O)c(c2)[N+]([O-])=O
STD InChIKey	FFRBMBIXVSCUFS-UHFFFAOYAH
Melting Points
132.00	Alfa Aesar
131.50	Oxford University MSDS
131.00	PHYSPROP

2,4-dinitro-N-phenylaniline C12H9N3O4^{61, 64}

mp °C	source
Compound Data
Melting point	159.50 °C	432.65 K
CSID	13153	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	259.2176	H bond donors	1	ACD/LogP	4.11
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.45 g/cm³
SMILES	[O-][N+](=O)c2ccc(Nc1ccccc1)c(c2)[N+]([O-])=O
STD InChIKey	RHTVQEPJVKUMPI-UHFFFAOYAH
Melting Points
160.00	Oxford University MSDS
159.00	PHYSPROP

2,4-dinitroaniline C6H5N3O4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	177.88 °C	451.02 K
CSID	7045	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	183.1216	H bond donors	2	ACD/LogP	2.22
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.59 g/cm³
SMILES	O=[N+]([O-])c1cc(ccc1N)[N+]([O-])=O
STD InChIKey	LXQOQPGNCGEELI-UHFFFAOYAK
Melting Points
177.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
178.00	Alfa Aesar
176.50	Oxford University MSDS
180.00	PHYSPROP

2,4-dinitrobenzoic acid C7H4N2O6^{3, 64}

mp °C	source
Compound Data
Melting point	181.50 °C	454.65 K
CSID	11387	H bond acceptors	8	Rule of 5 violations	0
Molecular weight	212.1165	H bond donors	1	ACD/LogP	1.49
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.69 g/cm³
SMILES	O=[N+]([O-])c1cc(ccc1C(=O)O)[N+]([O-])=O
STD InChIKey	ZIIGSRYPZWDGBT-UHFFFAOYAK
Melting Points
181.00	Alfa Aesar
182.00	PHYSPROP

2,4-hexadiyne C6H6^{3, 64}

mp °C	source
Compound Data
Melting point	67.40 °C	340.55 K
CSID	121383	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	78.1118	H bond donors	0	ACD/LogP	2.24
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	0.83 g/cm³
SMILES	C(#CC#CC)C
STD InChIKey	PCTCNWZFDASPLA-UHFFFAOYAB
Melting Points
67.00	Alfa Aesar
67.80	PHYSPROP

2,4-lutidine C7H9N^{3, 64}

mp °C	source
Compound Data
Melting point	-62.00 °C	211.15 K
CSID	21132380	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	107.1531	H bond donors	0	ACD/LogP	1.65
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.93 g/cm³
SMILES	Cc1ccnc(C)c1
STD InChIKey	JYYNAJVZFGKDEQ-UHFFFAOYAI
Melting Points
-60.00	Alfa Aesar
-64.00	PHYSPROP

2,4-thiazolidinedione C3H3NO2S^{3, 64}

mp °C	source
Compound Data
Melting point	126.50 °C	399.65 K
CSID	5242	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	117.1264	H bond donors	1	ACD/LogP	-0.54
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.52 g/cm³
SMILES	O=C1NC(=O)SC1
STD InChIKey	ZOBPZXTWZATXDG-UHFFFAOYAD
Melting Points
125.00	Alfa Aesar
128.00	PHYSPROP

2,4,4-trimethyl-1-pentene C8H16^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-93.62 °C	179.52 K
CSID	7580	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	112.2126	H bond donors	0	ACD/LogP	4.15
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.72 g/cm³
SMILES	C=C(/C)CC(C)(C)C
STD InChIKey	FXNDIJDIPNCZQJ-UHFFFAOYAF
Melting Points
-94.00	Alfa Aesar
-93.00	American Petroleum Institute. Research Project 44; Selected ...
-94.00	Oxford University MSDS
-93.50	PHYSPROP

2,4,4-trimethyl-2-pentene C8H16^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-106.10 °C	167.05 K
CSID	7581	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	112.2126	H bond donors	0	ACD/LogP	4.14
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.73 g/cm³
SMILES	C(=C\C(C)(C)C)(\C)C
STD InChIKey	LAAVYEUJEMRIGF-UHFFFAOYAG
Melting Points
-106.00	Alfa Aesar
-106.00	American Petroleum Institute. Research Project 44; Selected ...
-106.30	PHYSPROP

2,4,4-trimethylhexane C9H20^{4, 64}

mp °C	source
Compound Data
Melting point	-113.20 °C	159.95 K
CSID	26066	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	128.2551	H bond donors	0	ACD/LogP	4.99
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.72 g/cm³
SMILES	CC(C)CC(C)(C)CC
STD InChIKey	SVEMKBCPZYWEPH-UHFFFAOYAX
Melting Points
-113.00	American Petroleum Institute. Research Project 44; Selected ...
-113.40	PHYSPROP

2,4,5-trichloroaniline C6H4Cl3N^{3, 64}

mp °C	source
Compound Data
Melting point	95.25 °C	368.40 K
CSID	21111772	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	196.4617	H bond donors	2	ACD/LogP	3.42
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.54 g/cm³
SMILES	Nc1cc(Cl)c(Cl)cc1Cl
STD InChIKey	GUMCAKKKNKYFEB-UHFFFAOYAK
Melting Points
94.00	Alfa Aesar
96.50	PHYSPROP

2,4,5-trichlorobiphenyl C12H7Cl3^{64, 70}

mp °C	source
Compound Data
Melting point	76.15 °C	349.30 K
CSID	25605	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	257.543	H bond donors	0	ACD/LogP	5.41
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.35 g/cm³
SMILES	Clc2cc(c1ccccc1)c(Cl)cc2Cl
STD InChIKey	VGVIKVCCUATMNG-UHFFFAOYAG
Melting Points
76.30	PHYSPROP
76.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

2,4,5-trichlorophenol C6H3Cl3O^{28, 56, 64, 72, 72}

mp °C	source
Compound Data
Melting point	67.70 °C	340.85 K
CSID	7001	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	197.4464	H bond donors	1	ACD/LogP	3.71
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.60 g/cm³
SMILES	Clc1cc(O)c(Cl)cc1Cl
STD InChIKey	LHJGJYXLEPZJPM-UHFFFAOYAR
Melting Points
69.00	CRC Handbook of Chemistry and Physics
67.00	Merck Index
69.00	PHYSPROP
65.50	Sigma-Aldrich
68.00	Sigma-Aldrich

2,4,5-trifluorobenzoic acid C7H3F3O2^{3, 64}

mp °C	source
Compound Data
Melting point	99.00 °C	372.15 K
CSID	454604	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	176.0927	H bond donors	1	ACD/LogP	2.31
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.54 g/cm³
SMILES	Fc1cc(C(=O)O)c(F)cc1F
STD InChIKey	AKAMNXFLKYKFOJ-UHFFFAOYAF
Melting Points
98.00	Alfa Aesar
100.00	PHYSPROP

2,4,5-trimethoxybenzaldehyde C10H12O4^{2, 3, 64}

mp °C	source
Compound Data
Melting point	113.67 °C	386.82 K
CSID	19331	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	196.1999	H bond donors	0	ACD/LogP	1.62
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.13 g/cm³
SMILES	O=Cc1c(OC)cc(OC)c(OC)c1
STD InChIKey	IAJBQAYHSQIQRE-UHFFFAOYAN
Melting Points
114.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
113.00	Alfa Aesar
114.00	PHYSPROP

2,4,5-trimethoxybenzoic acid C10H12O5^{3, 64}

mp °C	source
Compound Data
Melting point	144.50 °C	417.65 K
CSID	9856	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	212.1993	H bond donors	1	ACD/LogP	1.52
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.22 g/cm³
SMILES	O=C(O)c1c(OC)cc(OC)c(OC)c1
STD InChIKey	KVZUCOGWKYOPID-UHFFFAOYAF
Melting Points
144.00	Alfa Aesar
145.00	PHYSPROP

2,4,5-trimethylacetophenone C11H14O^{3, 64}

mp °C	source
Compound Data
Melting point	10.25 °C	283.40 K
CSID	21159574	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	162.2283	H bond donors	0	ACD/LogP	3.04
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.95 g/cm³
SMILES	Cc1cc(C(C)=O)c(C)cc1C
STD InChIKey	GENBEGZNCBFHSU-UHFFFAOYAI
Melting Points
10.00	Alfa Aesar
10.50	PHYSPROP

2,4,5-triphenylimidazole C21H16N2^{3, 64}

mp °C	source
Compound Data
Melting point	275.50 °C	548.65 K
CSID	9815	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	296.3651	H bond donors	1	ACD/LogP	4.94
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.15 g/cm³
SMILES	n1c(c(nc1c2ccccc2)c3ccccc3)c4ccccc4
STD InChIKey	RNIPJYFZGXJSDD-UHFFFAOYAN
Melting Points
276.00	Alfa Aesar
275.00	PHYSPROP

2,4,5,6-tetrafluoroisophthalonitrile C8F4N2^{3, 61}

mp °C	source
Compound Data
Melting point	78.00 °C	351.15 K
CSID	528656	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	200.0926	H bond donors	0	ACD/LogP	-0.27
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.54 g/cm³
SMILES	Fc1c(C#N)c(F)c(C#N)c(F)c1F
STD InChIKey	WVHMPQKZPHOCRD-UHFFFAOYAL
Melting Points
77.00	Alfa Aesar
79.00	Oxford University MSDS

2,4,6-tribromo-3-methylphenol C7H5Br3O^{3, 64}

mp °C	source
Compound Data
Melting point	83.00 °C	356.15 K
CSID	19526	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	344.826	H bond donors	1	ACD/LogP	4.79
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.26 g/cm³
SMILES	Brc1c(c(Br)cc(Br)c1O)C
STD InChIKey	QKHROXOPRBWBDD-UHFFFAOYAW
Melting Points
82.00	Alfa Aesar
84.00	PHYSPROP

2,4,6-tribromoaniline C6H4Br3N^{3, 61, 64}

mp °C	source
Compound Data
Melting point	121.00 °C	394.15 K
CSID	21106171	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	329.8147	H bond donors	2	ACD/LogP	4.42
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.35 g/cm³
SMILES	Brc1cc(Br)cc(Br)c1N
STD InChIKey	GVPODVKBTHCGFU-UHFFFAOYAV
Melting Points
120.00	Alfa Aesar
121.00	Oxford University MSDS
122.00	PHYSPROP

2,4,6-tribromotoluene C7H5Br3^{3, 64}

mp °C	source
Compound Data
Melting point	69.50 °C	342.65 K
CSID	31264	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	328.8266	H bond donors	0	ACD/LogP	4.85
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	2.13 g/cm³
SMILES	Brc1cc(Br)cc(Br)c1C
STD InChIKey	BFRIZWKDNUHPHL-UHFFFAOYAD
Melting Points
69.00	Alfa Aesar
70.00	PHYSPROP

2,4,6-trichloroaniline C6H4Cl3N^{3, 61, 64}

mp °C	source
Compound Data
Melting point	76.50 °C	349.65 K
CSID	11961	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	196.4617	H bond donors	2	ACD/LogP	3.74
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.54 g/cm³
SMILES	Clc1cc(Cl)cc(Cl)c1N
STD InChIKey	NATVSFWWYVJTAZ-UHFFFAOYAL
Melting Points
77.00	Alfa Aesar
74.00	Oxford University MSDS
78.50	PHYSPROP

2,4,6-trichloroanisole C7H5Cl3O^{61, 64}

mp °C	source
Compound Data
Melting point	61.25 °C	334.40 K
CSID	6620	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	211.473	H bond donors	0	ACD/LogP	3.95
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.42 g/cm³
SMILES	Clc1cc(Cl)cc(Cl)c1OC
STD InChIKey	WCVOGSZTONGSQY-UHFFFAOYAT
Melting Points
61.00	Oxford University MSDS
61.50	PHYSPROP

2,4,6-trichlorobenzoic acid C7H3Cl3O2^{3, 64}

mp °C	source
Compound Data
Melting point	162.50 °C	435.65 K
CSID	5561	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	225.4565	H bond donors	1	ACD/LogP	2.98
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.64 g/cm³
SMILES	O=C(O)c1c(Cl)cc(Cl)cc1Cl
STD InChIKey	RAFFVQBMVYYTQS-UHFFFAOYAY
Melting Points
163.00	Alfa Aesar
162.00	PHYSPROP

2,4,6-trichlorophenol C6H3Cl3O^{3, 28, 56, 61, 64, 70, 72}

mp °C	source
Compound Data
Melting point	68.14 °C	341.29 K
CSID	21106172	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	197.4464	H bond donors	1	ACD/LogP	3.77
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.60 g/cm³
SMILES	c1c(cc(c(c1Cl)O)Cl)Cl
STD InChIKey	LINPIYWFGCPVIE-UHFFFAOYAP
Melting Points
66.00	Alfa Aesar
69.00	CRC Handbook of Chemistry and Physics
69.00	Merck Index
69.00	Oxford University MSDS
69.00	PHYSPROP
70.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
65.00	Sigma-Aldrich

2,4,6-trichloropyrimidine C4HCl3N2^{3, 64}

mp °C	source
Compound Data
Melting point	22.75 °C	295.90 K
CSID	69792	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	183.4231	H bond donors	0	ACD/LogP	1.96
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.64 g/cm³
SMILES	c1c(nc(nc1Cl)Cl)Cl
STD InChIKey	DPVIABCMTHHTGB-UHFFFAOYAK
Melting Points
23.00	Alfa Aesar
22.50	PHYSPROP

2,4,6-trifluorobenzoic acid C7H3F3O2^{3, 64}

mp °C	source
Compound Data
Melting point	142.00 °C	415.15 K
CSID	453910	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	176.0927	H bond donors	1	ACD/LogP	2.11
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.54 g/cm³
SMILES	O=C(O)c1c(F)cc(F)cc1F
STD InChIKey	SJZATRRXUILGHH-UHFFFAOYAK
Melting Points
141.00	Alfa Aesar
143.00	PHYSPROP

2,4,6-triiodophenol C6H3I3O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	158.60 °C	431.75 K
CSID	11369	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	471.8008	H bond donors	1	ACD/LogP	3.88
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	3.06 g/cm³
SMILES	Ic1cc(I)c(O)c(I)c1
STD InChIKey	VAPDZNUFNKUROY-UHFFFAOYAZ
Melting Points
158.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
158.00	Alfa Aesar
159.80	PHYSPROP

2,4,6-trimethoxybenzaldehyde C10H12O4^{2, 3, 3}

mp °C	source
Compound Data
Melting point	120.33 °C	393.48 K
CSID	63211	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	196.1999	H bond donors	0	ACD/LogP	1.49
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.13 g/cm³
SMILES	O=Cc1c(OC)cc(OC)cc1OC
STD InChIKey	CRBZVDLXAIFERF-UHFFFAOYAL
Melting Points
120.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
120.00	Alfa Aesar
121.00	Alfa Aesar

2,4,6-trimethylbenzoic acid C10H12O2^{3, 48, 64}

mp °C	source
Compound Data
Melting point	153.33 °C	426.48 K
CSID	9779	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	164.2011	H bond donors	1	ACD/LogP	3.27
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.09 g/cm³
SMILES	O=C(O)c1c(cc(cc1C)C)C
STD InChIKey	FFFIRKXTFQCCKJ-UHFFFAOYAZ
Melting Points
154.00	Alfa Aesar
152.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
154.00	PHYSPROP

2,4,6-trimethylphenol C9H12O^{3, 64}

mp °C	source
Compound Data
Melting point	72.50 °C	345.65 K
CSID	10248	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	136.191	H bond donors	1	ACD/LogP	2.86
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.00 g/cm³
SMILES	Oc1c(cc(cc1C)C)C
STD InChIKey	BPRYUXCVCCNUFE-UHFFFAOYAC
Melting Points
72.00	Alfa Aesar
73.00	PHYSPROP

2,4,6-trimethylpyridine C8H11N^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-45.00 °C	228.15 K
CSID	21106174	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	121.1796	H bond donors	0	ACD/LogP	2.11
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.92 g/cm³
SMILES	Cc1cc(C)cc(C)n1
STD InChIKey	BWZVCCNYKMEVEX-UHFFFAOYAX
Melting Points
-43.00	Alfa Aesar
-46.00	Oxford University MSDS
-46.00	PHYSPROP

2,4,6-trinitrotoluene C7H5N3O6^{61, 64}

mp °C	source
Compound Data
Melting point	80.05 °C	353.20 K
CSID	8073	H bond acceptors	9	Rule of 5 violations	0
Molecular weight	227.1311	H bond donors	0	ACD/LogP	1.59
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.61 g/cm³
SMILES	Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
STD InChIKey	SPSSULHKWOKEEL-UHFFFAOYAZ
Melting Points
80.00	Oxford University MSDS
80.10	PHYSPROP

2,4,6-tris(allyloxy)-1,3,5-triazine C12H15N3O3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	26.67 °C	299.82 K
CSID	7274	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	249.2658	H bond donors	0	ACD/LogP	2.81
Phase 25 °C	solid	Rotatable bonds	9	Predicted density	1.10 g/cm³
SMILES	O(c1nc(nc(OC\C=C)n1)OC\C=C)C/C=C
STD InChIKey	BJELTSYBAHKXRW-UHFFFAOYAX
Melting Points
27.00	Alfa Aesar
26.00	Oxford University MSDS
27.00	PHYSPROP

2,4,6,8-tetramethyl-2,4,6,8-tetravinylcyclotetrasiloxane C12H24O4Si4^{3, 64}

mp °C	source
Compound Data
Melting point	-43.25 °C	229.90 K
CSID	68224	H bond acceptors	4	Rule of 5 violations	NA
Molecular weight	344.6586	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.96 g/cm³
SMILES	O1[Si](O[Si](O[Si](O[Si]1(\C=C)C)(\C=C)C)(\C=C)C)(\C=C)C
STD InChIKey	VMAWODUEPLAHOE-UHFFFAOYAO
Melting Points
-43.00	Alfa Aesar
-43.50	PHYSPROP

2,4'-dichloroacetophenone C8H6Cl2O^{3, 64}

mp °C	source
Compound Data
Melting point	101.25 °C	374.40 K
CSID	21170959	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	189.0386	H bond donors	0	ACD/LogP	2.53
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.31 g/cm³
SMILES	O=C(CCl)c1ccc(Cl)cc1
STD InChIKey	FWDFNLVLIXAOMX-UHFFFAOYAS
Melting Points
101.00	Alfa Aesar
101.50	PHYSPROP

2,4'-dichlorobenzophenone C13H8Cl2O^{3, 64}

mp °C	source
Compound Data
Melting point	66.00 °C	339.15 K
CSID	59928	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	251.108	H bond donors	0	ACD/LogP	4.08
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.31 g/cm³
SMILES	O=C(c1ccccc1Cl)c2ccc(Cl)cc2
STD InChIKey	YXMYPHLWXBXNFF-UHFFFAOYAB
Melting Points
65.00	Alfa Aesar
67.00	PHYSPROP

2,5-biphenyldiol C12H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	101.75 °C	374.90 K
CSID	13493	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	186.2066	H bond donors	2	ACD/LogP	2.09
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.23 g/cm³
SMILES	Oc2ccc(O)cc2c1ccccc1
STD InChIKey	XCZKKZXWDBOGPA-UHFFFAOYAQ
Melting Points
101.00	Alfa Aesar
102.50	PHYSPROP

2,5-bis(5-t-butyl-2-benzoxazolyl)thiophene C26H26N2O2S^{3, 61}

mp °C	source
Compound Data
Melting point	200.00 °C	473.15 K
CSID	258050	H bond acceptors	4	Rule of 5 violations	1
Molecular weight	430.5618	H bond donors	0	ACD/LogP	9.13
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.19 g/cm³
SMILES	o1c5c(nc1c2sc(cc2)c3nc4cc(ccc4o3)C(C)(C)C)cc(cc5)C(C)(C)C
STD InChIKey	AIXZBGVLNVRQSS-UHFFFAOYAN
Melting Points
201.00	Alfa Aesar
199.00	Oxford University MSDS

2,5-di-t-butylbenzene-1,4-diol C14H22O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	217.33 °C	490.48 K
CSID	2283	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	222.3233	H bond donors	2	ACD/LogP	4.02
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.01 g/cm³
SMILES	Oc1cc(c(O)cc1C(C)(C)C)C(C)(C)C
STD InChIKey	JZODKRWQWUWGCD-UHFFFAOYAA
Melting Points
216.00	Alfa Aesar
218.00	Oxford University MSDS
218.00	PHYSPROP

2,5-dibromo-p-xylene C8H8Br2^{3, 48}

mp °C	source
Compound Data
Melting point	73.50 °C	346.65 K
CSID	59562	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	263.9571	H bond donors	0	ACD/LogP	4.71
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.71 g/cm³
SMILES	Brc1c(cc(Br)c(c1)C)C
STD InChIKey	QENIALCDPFDFHX-UHFFFAOYAM
Melting Points
73.00	Alfa Aesar
74.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

2,5-dibromoaniline C6H5Br2N^{2, 3}

mp °C	source
Compound Data
Melting point	52.50 °C	325.65 K
CSID	69628	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	250.9186	H bond donors	2	ACD/LogP	3.38
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.02 g/cm³
SMILES	Brc1ccc(Br)c(N)c1
STD InChIKey	WRTAZRGRFBCKBU-UHFFFAOYAR
Melting Points
51.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
54.00	Alfa Aesar

2,5-dibromobenzoic acid C7H4Br2O2^{3, 64}

mp °C	source
Compound Data
Melting point	156.00 °C	429.15 K
CSID	11398	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	279.9135	H bond donors	1	ACD/LogP	3.63
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.08 g/cm³
SMILES	c1cc(c(cc1Br)C(=O)O)Br
STD InChIKey	SQQKOTVDGCJJKI-UHFFFAOYAU
Melting Points
155.00	Alfa Aesar
157.00	PHYSPROP

2,5-dibromonitrobenzene C6H3Br2NO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	83.83 °C	356.98 K
CSID	69450	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	280.9015	H bond donors	0	ACD/LogP	3.12
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.10 g/cm³
SMILES	O=[N+]([O-])c1cc(Br)ccc1Br
STD InChIKey	WRGKKASJBOREMB-UHFFFAOYAM
Melting Points
82.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
84.00	Alfa Aesar
85.50	PHYSPROP

2,5-dibromotoluene C7H6Br2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	5.53 °C	278.68 K
CSID	11511	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	249.9305	H bond donors	0	ACD/LogP	4.25
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.81 g/cm³
SMILES	Brc1ccc(Br)c(c1)C
STD InChIKey	QKEZTJYRBHOKHH-UHFFFAOYAR
Melting Points
5.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
6.00	Alfa Aesar
5.60	PHYSPROP

2,5-dichloro-1,4-dimethylbenzene C8H8Cl2^{3, 31, 48, 64}

mp °C	source
Compound Data
Melting point	69.50 °C	342.65 K
CSID	13868642	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	175.0551	H bond donors	0	ACD/LogP	4.26
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.20 g/cm³
SMILES	Clc1cc(C)c(Cl)cc1C
STD InChIKey	UTGSRNVBAFCOEU-UHFFFAOYAL
Melting Points
69.00	Alfa Aesar
68.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
70.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
71.00	PHYSPROP

2,5-dichloroaniline C6H5Cl2N^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	49.50 °C	322.65 K
CSID	13869655	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	162.0166	H bond donors	2	ACD/LogP	2.71
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	Clc1ccc(Cl)c(N)c1
STD InChIKey	AVYGCQXNNJPXSS-UHFFFAOYAK
Melting Points
50.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
50.00	Alfa Aesar
48.00	Oxford University MSDS
50.00	PHYSPROP

2,5-dichlorobenzaldehyde C7H4Cl2O^{3, 64}

mp °C	source
Compound Data
Melting point	57.00 °C	330.15 K
CSID	21111840	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	175.0121	H bond donors	0	ACD/LogP	2.87
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	O=Cc1cc(Cl)ccc1Cl
STD InChIKey	BUXHYMZMVMNDMG-UHFFFAOYAM
Melting Points
56.00	Alfa Aesar
58.00	PHYSPROP

2,5-dichlorobenzoic acid C7H4Cl2O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	153.97 °C	427.12 K
CSID	10801689	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	191.0115	H bond donors	1	ACD/LogP	2.97
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.52 g/cm³
SMILES	O=C(O)c1cc(Cl)ccc1Cl
STD InChIKey	QVTQYSFCFOGITD-UHFFFAOYAT
Melting Points
156.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
153.00	Alfa Aesar
152.50	Oxford University MSDS
154.40	PHYSPROP

2,5-dichloronitrobenzene C6H3Cl2NO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	55.67 °C	328.82 K
CSID	21111865	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	191.9995	H bond donors	0	ACD/LogP	2.95
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.53 g/cm³
SMILES	O=[N+]([O-])c1cc(Cl)ccc1Cl
STD InChIKey	RZKKOBGFCAHLCZ-UHFFFAOYAY
Melting Points
56.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
55.00	Alfa Aesar
56.00	PHYSPROP

2,5-dichlorophenol C6H4Cl2O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	57.67 °C	330.82 K
CSID	65	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	163.0014	H bond donors	1	ACD/LogP	2.88
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.46 g/cm³
SMILES	Clc1ccc(Cl)c(O)c1
STD InChIKey	RANCECPPZPIPNO-UHFFFAOYAZ
Melting Points
57.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
57.00	Alfa Aesar
59.00	PHYSPROP

2,5-dichlorophenylhydrazine C6H6Cl2N2^{3, 64}

mp °C	source
Compound Data
Melting point	103.25 °C	376.40 K
CSID	8998	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	177.0312	H bond donors	3	ACD/LogP	2.72
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.48 g/cm³
SMILES	Clc1ccc(Cl)cc1NN
STD InChIKey	LZKWWERBNXLGLI-UHFFFAOYAL
Melting Points
104.00	Alfa Aesar
102.50	PHYSPROP

2,5-dichloropyridine C5H3Cl2N^{3, 64}

mp °C	source
Compound Data
Melting point	60.75 °C	333.90 K
CSID	25757	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	147.99	H bond donors	0	ACD/LogP	2.17
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.39 g/cm³
SMILES	c1cc(ncc1Cl)Cl
STD InChIKey	GCTFDMFLLBCLPF-UHFFFAOYAP
Melting Points
61.00	Alfa Aesar
60.50	PHYSPROP

2,5-dichlorothiophene C4H2Cl2S^{3, 64}

mp °C	source
Compound Data
Melting point	-40.75 °C	232.40 K
CSID	17474	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	153.0297	H bond donors	0	ACD/LogP	3.20
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.49 g/cm³
SMILES	Clc1sc(Cl)cc1
STD InChIKey	FGYBDASKYMSNCX-UHFFFAOYAS
Melting Points
-41.00	Alfa Aesar
-40.50	PHYSPROP

2,5-difluorobenzoic acid C7H4F2O2^{3, 64}

mp °C	source
Compound Data
Melting point	131.50 °C	404.65 K
CSID	68816	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	158.1023	H bond donors	1	ACD/LogP	2.19
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.43 g/cm³
SMILES	O=C(O)c1cc(F)ccc1F
STD InChIKey	LBQMIAVIGLLBGW-UHFFFAOYAH
Melting Points
130.00	Alfa Aesar
133.00	PHYSPROP

2,5-dihydrothiophene 1,1-dioxide C4H6O2S^{3, 61, 64}

mp °C	source
Compound Data
Melting point	64.67 °C	337.82 K
CSID	6253	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	118.1542	H bond donors	0	ACD/LogP	-0.87
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.33 g/cm³
SMILES	O=S1(=O)C/C=C\C1
STD InChIKey	MBDNRNMVTZADMQ-UHFFFAOYAO
Melting Points
65.00	Alfa Aesar
64.50	Oxford University MSDS
64.50	PHYSPROP

2,5-dihydroxybenzaldehyde C7H6O3^{2, 3}

mp °C	source
Compound Data
Melting point	98.50 °C	371.65 K
CSID	64111	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	138.1207	H bond donors	2	ACD/LogP	1.12
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.41 g/cm³
SMILES	O=Cc1cc(O)ccc1O
STD InChIKey	CLFRCXCBWIQVRN-UHFFFAOYAT
Melting Points
98.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
99.00	Alfa Aesar

2,5-dihydroxypropiophenone C9H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	97.25 °C	370.40 K
CSID	63495	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	166.1739	H bond donors	2	ACD/LogP	2.12
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.24 g/cm³
SMILES	O=C(c1cc(O)ccc1O)CC
STD InChIKey	CFQYIIXIHXUPQT-UHFFFAOYAB
Melting Points
98.00	Alfa Aesar
96.50	PHYSPROP

2,5-diiodothiophene C4H2I2S^{3, 64}

mp °C	source
Compound Data
Melting point	41.25 °C	314.40 K
CSID	62577	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	335.9326	H bond donors	0	ACD/LogP	3.50
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	2.73 g/cm³
SMILES	Ic1sc(I)cc1
STD InChIKey	PNYWRAHWEIOAGK-UHFFFAOYAR
Melting Points
41.00	Alfa Aesar
41.50	PHYSPROP

2,5-dimethoxyacetophenone C10H12O3^{2, 3}

mp °C	source
Compound Data
Melting point	19.50 °C	292.65 K
CSID	64152	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	180.2005	H bond donors	0	ACD/LogP	2.11
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.07 g/cm³
SMILES	O=C(c1cc(OC)ccc1OC)C
STD InChIKey	FAXUIYJKGGUCBO-UHFFFAOYAT
Melting Points
20.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
19.00	Alfa Aesar

2,5-dimethoxyaniline C8H11NO2^{3, 64}

mp °C	source
Compound Data
Melting point	81.25 °C	354.40 K
CSID	13869661	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	153.1784	H bond donors	2	ACD/LogP	1.29
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.10 g/cm³
SMILES	COc1ccc(c(c1)N)OC
STD InChIKey	NAZDVUBIEPVUKE-UHFFFAOYAY
Melting Points
80.00	Alfa Aesar
82.50	PHYSPROP

2,5-dimethoxybenzaldehyde C9H10O3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	51.00 °C	324.15 K
CSID	60092	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	166.1739	H bond donors	0	ACD/LogP	1.86
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.11 g/cm³
SMILES	COc1ccc(c(c1)C=O)OC
STD InChIKey	AFUKNJHPZAVHGQ-UHFFFAOYAN
Melting Points
52.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
49.00	Alfa Aesar
52.00	PHYSPROP

2,5-dimethoxytoluene C9H12O2^{3, 7}

mp °C	source
Compound Data
Melting point	17.50 °C	290.65 K
CSID	81759	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	152.1904	H bond donors	0	ACD/LogP	2.56
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.99 g/cm³
SMILES	O(c1ccc(OC)cc1C)C
STD InChIKey	IQISOVKPFBLQIQ-UHFFFAOYAE
Melting Points
20.00	Alfa Aesar
15.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

2,5-dimethyl-1,3,4-thiadiazole C4H6N2S^{3, 64}

mp °C	source
Compound Data
Melting point	64.00 °C	337.15 K
CSID	87514	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	114.1688	H bond donors	0	ACD/LogP	0.03
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.17 g/cm³
SMILES	n1nc(sc1C)C
STD InChIKey	JXQGICFGPUAVLJ-UHFFFAOYAM
Melting Points
63.00	Alfa Aesar
65.00	PHYSPROP

2,5-dimethyl-1,5-hexadiene C8H14^{3, 64}

mp °C	source
Compound Data
Melting point	-75.30 °C	197.85 K
CSID	11818	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	110.1968	H bond donors	0	ACD/LogP	3.90
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.73 g/cm³
SMILES	C=C(/C)CCC(=C)\C
STD InChIKey	DSAYAFZWRDYBQY-UHFFFAOYAP
Melting Points
-75.00	Alfa Aesar
-75.60	PHYSPROP

2,5-dimethyl-2,4-hexadiene C8H14^{2, 3}

mp °C	source
Compound Data
Melting point	12.50 °C	285.65 K
CSID	12451	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	110.1968	H bond donors	0	ACD/LogP	4.01
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.75 g/cm³
SMILES	C(=C\C=C(/C)C)(\C)C
STD InChIKey	DZPCYXCBXGQBRN-UHFFFAOYAU
Melting Points
13.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
12.00	Alfa Aesar

2,5-dimethyl-2,5-hexanediol C8H18O2^{3, 64}

mp °C	source
Compound Data
Melting point	90.50 °C	363.65 K
CSID	7740	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	146.2273	H bond donors	2	ACD/LogP	0.37
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	0.94 g/cm³
SMILES	OC(C)(CCC(O)(C)C)C
STD InChIKey	ZWNMRZQYWRLGMM-UHFFFAOYAJ
Melting Points
89.00	Alfa Aesar
92.00	PHYSPROP

2,5-dimethylaniline C8H11N^{2, 3, 32, 64}

mp °C	source
Compound Data
Melting point	14.50 °C	287.65 K
CSID	13869434	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	121.1796	H bond donors	2	ACD/LogP	1.86
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.97 g/cm³
SMILES	Cc1cc(N)c(C)cc1
STD InChIKey	VOWZNBNDMFLQGM-UHFFFAOYAX
Melting Points
12.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
15.00	Alfa Aesar
15.50	DrugBank
15.50	PHYSPROP

2,5-dimethylbenzoic acid C9H10O2^{3, 48, 64}

mp °C	source
Compound Data
Melting point	133.33 °C	406.48 K
CSID	11399	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	150.1745	H bond donors	1	ACD/LogP	2.81
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.12 g/cm³
SMILES	O=C(O)c1cc(ccc1C)C
STD InChIKey	XZRHNAFEYMSXRG-UHFFFAOYAD
Melting Points
134.00	Alfa Aesar
134.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
132.00	PHYSPROP

2,5-dimethylbenzothiazole C9H9NS^{3, 64}

mp °C	source
Compound Data
Melting point	39.00 °C	312.15 K
CSID	6957	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	163.2395	H bond donors	0	ACD/LogP	2.87
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.18 g/cm³
SMILES	n1c2cc(ccc2sc1C)C
STD InChIKey	XHANCLXYCNTZMM-UHFFFAOYAT
Melting Points
40.00	Alfa Aesar
38.00	PHYSPROP

2,5-dimethylfuran C6H8O^{3, 64}

mp °C	source
Compound Data
Melting point	-62.40 °C	210.75 K
CSID	11763	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	96.1271	H bond donors	0	ACD/LogP	1.83
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.92 g/cm³
SMILES	Cc1ccc(o1)C
STD InChIKey	GSNUFIFRDBKVIE-UHFFFAOYAS
Melting Points
-62.00	Alfa Aesar
-62.80	PHYSPROP

2,5-dimethylphenol C8H10O^{3, 28, 31, 64, 72}

mp °C	source
Compound Data
Melting point	75.12 °C	348.27 K
CSID	13839128	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	122.1644	H bond donors	1	ACD/LogP	2.40
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.01 g/cm³
SMILES	Cc1cc(O)c(C)cc1
STD InChIKey	NKTOLZVEWDHZMU-UHFFFAOYAH
Melting Points
76.00	Alfa Aesar
74.80	CRC Handbook of Chemistry and Physics
74.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
74.80	PHYSPROP
76.00	Sigma-Aldrich

2,5-dimethylthiophene C6H8S^{3, 64}

mp °C	source
Compound Data
Melting point	-62.80 °C	210.35 K
CSID	11998	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	112.1927	H bond donors	0	ACD/LogP	2.82
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.01 g/cm³
SMILES	s1c(ccc1C)C
STD InChIKey	GWQOOADXMVQEFT-UHFFFAOYAY
Melting Points
-63.00	Alfa Aesar
-62.60	PHYSPROP

2,5-diphenyl-1,3,4-oxadiazole C14H10N2O^{3, 64}

mp °C	source
Compound Data
Melting point	139.50 °C	412.65 K
CSID	12355	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	222.242	H bond donors	0	ACD/LogP	4.15
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	n1nc(oc1c2ccccc2)c3ccccc3
STD InChIKey	DCJKUXYSYJBBRD-UHFFFAOYAH
Melting Points
140.00	Alfa Aesar
139.00	PHYSPROP

2,5-diphenylfuran C16H12O^{3, 64}

mp °C	source
Compound Data
Melting point	89.50 °C	362.65 K
CSID	63567	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	220.2659	H bond donors	0	ACD/LogP	5.24
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.09 g/cm³
SMILES	o1c(ccc1c2ccccc2)c3ccccc3
STD InChIKey	VUPDHIIPAKIKAB-UHFFFAOYAN
Melting Points
88.00	Alfa Aesar
91.00	PHYSPROP

2,5-diphenyloxazole C15H11NO^{3, 64}

mp °C	source
Compound Data
Melting point	73.00 °C	346.15 K
CSID	6838	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	221.2539	H bond donors	0	ACD/LogP	4.12
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.13 g/cm³
SMILES	n1cc(oc1c2ccccc2)c3ccccc3
STD InChIKey	CNRNYORZJGVOSY-UHFFFAOYAG
Melting Points
72.00	Alfa Aesar
74.00	PHYSPROP

2,5-norbornadiene C7H8^{3, 64}

mp °C	source
Compound Data
Melting point	-19.55 °C	253.60 K
CSID	8160	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	92.1384	H bond donors	0	ACD/LogP	2.15
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.00 g/cm³
SMILES	C\1=C\C2/C=C\C/1C2
STD InChIKey	SJYNFBVQFBRSIB-UHFFFAOYAK
Melting Points
-20.00	Alfa Aesar
-19.10	PHYSPROP

2,5-thiophenedicarboxylic acid C6H4O4S^{3, 64}

mp °C	source
Compound Data
Melting point	358.50 °C	631.65 K
CSID	19099	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	172.1586	H bond donors	2	ACD/LogP	1.34
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.66 g/cm³
SMILES	O=C(O)c1sc(C(=O)O)cc1
STD InChIKey	YCGAZNXXGKTASZ-UHFFFAOYAF
Melting Points
358.00	Alfa Aesar
359.00	PHYSPROP

2,6-di-t-butyl-4-(dimethylaminomethyl)phenol C17H29NO^{3, 64}

mp °C	source
Compound Data
Melting point	92.25 °C	365.40 K
CSID	59976	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	263.4183	H bond donors	1	ACD/LogP	4.62
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	0.95 g/cm³
SMILES	Oc1c(cc(cc1C(C)(C)C)CN(C)C)C(C)(C)C
STD InChIKey	VMZVBRIIHDRYGK-UHFFFAOYAR
Melting Points
91.00	Alfa Aesar
93.50	PHYSPROP

2,6-di-t-butylbenzoquinone C14H20O2^{3, 64}

mp °C	source
Compound Data
Melting point	66.50 °C	339.65 K
CSID	12336	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	220.3074	H bond donors	0	ACD/LogP	3.90
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.03 g/cm³
SMILES	O=C/1/C(=C\C(=O)\C=C\1C(C)(C)C)C(C)(C)C
STD InChIKey	RDQSIADLBQFVMY-UHFFFAOYAS
Melting Points
67.00	Alfa Aesar
66.00	PHYSPROP

2,6-di-t-butylphenol C14H22O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	37.50 °C	310.65 K
CSID	29135	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	206.3239	H bond donors	1	ACD/LogP	4.86
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	0.93 g/cm³
SMILES	Oc1c(cccc1C(C)(C)C)C(C)(C)C
STD InChIKey	DKCPKDPYUFEZCP-UHFFFAOYAK
Melting Points
37.00	Alfa Aesar
36.50	Oxford University MSDS
39.00	PHYSPROP

2,6-di-t-butylpyridine C13H21N^{61, 64}

mp °C	source
Compound Data
Melting point	2.10 °C	275.25 K
CSID	61785	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	191.3125	H bond donors	0	ACD/LogP	4.10
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.89 g/cm³
SMILES	n1c(cccc1C(C)(C)C)C(C)(C)C
STD InChIKey	UWKQJZCTQGMHKD-UHFFFAOYAA
Melting Points
2.00	Oxford University MSDS
2.20	PHYSPROP

2,6-di-tert-butyl-4-ethylphenol C16H26O^{3, 64}

mp °C	source
Compound Data
Melting point	43.50 °C	316.65 K
CSID	18924	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	234.377	H bond donors	1	ACD/LogP	5.85
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	0.92 g/cm³
SMILES	Oc1c(cc(cc1C(C)(C)C)CC)C(C)(C)C
STD InChIKey	BVUXDWXKPROUDO-UHFFFAOYAH
Melting Points
43.00	Alfa Aesar
44.00	PHYSPROP

2,6-diaminopyridine C5H7N3^{3, 35, 64}

mp °C	source
Compound Data
Melting point	121.00 °C	394.15 K
CSID	8528	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	109.1292	H bond donors	4	ACD/LogP	0.55
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.25 g/cm³
SMILES	c1cc(nc(c1)N)N
STD InChIKey	VHNQIURBCCNWDN-UHFFFAOYAB
Melting Points
120.00	Alfa Aesar
121.50	EPISuite-ChemSpider
121.50	PHYSPROP

2,6-dibromo-N-chloroquinonimine C6H2Br2ClNO^{3, 64}

mp °C	source
Compound Data
Melting point	81.50 °C	354.65 K
CSID	10378	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	299.3472	H bond donors	0	ACD/LogP	1.97
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	2.18 g/cm³
SMILES	Br\C1=CC(=N\Cl)/C=C(/Br)C1=O
STD InChIKey	JYWKEVKEKOTYEX-UHFFFAOYAP
Melting Points
80.00	Alfa Aesar
83.00	PHYSPROP

2,6-dibromophenol C6H4Br2O^{3, 64}

mp °C	source
Compound Data
Melting point	55.75 °C	328.90 K
CSID	11354	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	251.9034	H bond donors	1	ACD/LogP	3.27
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.10 g/cm³
SMILES	c1cc(c(c(c1)Br)O)Br
STD InChIKey	SSIZLKDLDKIHEV-UHFFFAOYAG
Melting Points
55.00	Alfa Aesar
56.50	PHYSPROP

2,6-dichloro-3-cyano-4-methylpyridine C7H4Cl2N2^{3, 48}

mp °C	source
Compound Data
Melting point	111.50 °C	384.65 K
CSID	63319	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	187.0261	H bond donors	0	ACD/LogP	2.23
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.42 g/cm³
SMILES	N#Cc1c(cc(Cl)nc1Cl)C
STD InChIKey	LSPMHHJCDSFAAY-UHFFFAOYAA
Melting Points
110.00	Alfa Aesar
113.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

2,6-dichloro-4-nitroaniline C6H4Cl2N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	190.00 °C	463.15 K
CSID	7152	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	207.0142	H bond donors	2	ACD/LogP	3.54
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.62 g/cm³
SMILES	Clc1cc(cc(Cl)c1N)[N+]([O-])=O
STD InChIKey	BIXZHMJUSMUDOQ-UHFFFAOYAH
Melting Points
189.00	Alfa Aesar
191.00	PHYSPROP

2,6-dichloroaniline C6H5Cl2N^{2, 3, 64}

mp °C	source
Compound Data
Melting point	39.33 °C	312.48 K
CSID	11353	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	162.0166	H bond donors	2	ACD/LogP	2.90
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	Clc1cccc(Cl)c1N
STD InChIKey	JDMFXJULNGEPOI-UHFFFAOYAF
Melting Points
40.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
39.00	Alfa Aesar
39.00	PHYSPROP

2,6-dichlorobenzaldehyde C7H4Cl2O^{2, 3, 35, 61, 64}

mp °C	source
Compound Data
Melting point	71.10 °C	344.25 K
CSID	6481	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	175.0121	H bond donors	0	ACD/LogP	3.03
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	O=Cc1c(Cl)cccc1Cl
STD InChIKey	DMIYKWPEFRFTPY-UHFFFAOYAO
Melting Points
71.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
71.00	Alfa Aesar
71.50	EPISuite-ChemSpider
70.50	Oxford University MSDS
71.50	PHYSPROP

2,6-dichlorobenzamide C7H5Cl2NO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	198.17 °C	471.32 K
CSID	15359	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	190.0267	H bond donors	2	ACD/LogP	1.13
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.44 g/cm³
SMILES	O=C(c1c(Cl)cccc1Cl)N
STD InChIKey	JHSPCUHPSIUQRB-UHFFFAOYAS
Melting Points
198.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
199.00	Alfa Aesar
197.50	PHYSPROP

2,6-dichlorobenzoic acid C7H4Cl2O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	143.75 °C	416.90 K
CSID	5555	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	191.0115	H bond donors	1	ACD/LogP	2.20
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.52 g/cm³
SMILES	O=C(O)c1c(Cl)cccc1Cl
STD InChIKey	MRUDNSFOFOQZDA-UHFFFAOYAC
Melting Points
144.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
143.00	Alfa Aesar
144.00	Oxford University MSDS
144.00	PHYSPROP

2,6-dichlorobenzonitrile C7H3Cl2N^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	144.12 °C	417.27 K
CSID	2923	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	172.0114	H bond donors	0	ACD/LogP	2.79
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.40 g/cm³
SMILES	N#Cc1c(Cl)cccc1Cl
STD InChIKey	YOYAIZYFCNQIRF-UHFFFAOYAG
Melting Points
143.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
145.00	Alfa Aesar
144.00	Oxford University MSDS
144.50	PHYSPROP

2,6-dichlorobenzyl alcohol C7H6Cl2O^{3, 64}

mp °C	source
Compound Data
Melting point	97.50 °C	370.65 K
CSID	25276	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	177.0279	H bond donors	1	ACD/LogP	2.24
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.39 g/cm³
SMILES	Clc1cccc(Cl)c1CO
STD InChIKey	WKKHCCZLKYKUDN-UHFFFAOYAY
Melting Points
97.00	Alfa Aesar
98.00	PHYSPROP

2,6-dichlorophenol C6H4Cl2O^{2, 3, 28, 56, 61, 64, 72}

mp °C	source
Compound Data
Melting point	67.07 °C	340.22 K
CSID	6633	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	163.0014	H bond donors	1	ACD/LogP	2.61
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.46 g/cm³
SMILES	Clc1cccc(Cl)c1O
STD InChIKey	HOLHYSJJBXSLMV-UHFFFAOYAE
Melting Points
67.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
67.00	Alfa Aesar
68.50	CRC Handbook of Chemistry and Physics
65.00	Merck Index
68.50	Oxford University MSDS
68.50	PHYSPROP
65.00	Sigma-Aldrich

2,6-dichlorophenylacetic acid C8H6Cl2O2^{3, 3}

mp °C	source
Compound Data
Melting point	159.50 °C	432.65 K
CSID	73131	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	205.038	H bond donors	1	ACD/LogP	2.71
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.46 g/cm³
SMILES	Clc1cccc(Cl)c1CC(=O)O
STD InChIKey	SFAILOOQFZNOAU-UHFFFAOYAK
Melting Points
159.00	Alfa Aesar
160.00	Alfa Aesar

2,6-dichloropyrazine C4H2Cl2N2^{3, 64}

mp °C	source
Compound Data
Melting point	55.25 °C	328.40 K
CSID	70868	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	148.9781	H bond donors	0	ACD/LogP	1.48
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.49 g/cm³
SMILES	c1c(nc(cn1)Cl)Cl
STD InChIKey	LSEAAPGIZCDEEH-UHFFFAOYAG
Melting Points
54.00	Alfa Aesar
56.50	PHYSPROP

2,6-dichloropyridine C5H3Cl2N^{3, 64}

mp °C	source
Compound Data
Melting point	87.00 °C	360.15 K
CSID	16095	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	147.99	H bond donors	0	ACD/LogP	2.08
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.39 g/cm³
SMILES	Clc1nc(Cl)ccc1
STD InChIKey	FILKGCRCWDMBKA-UHFFFAOYAA
Melting Points
86.00	Alfa Aesar
88.00	PHYSPROP

2,6-dichlorothiobenzamide C7H5Cl2NS^{3, 64}

mp °C	source
Compound Data
Melting point	151.25 °C	424.40 K
CSID	2016563	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	206.0923	H bond donors	2	ACD/LogP	1.85
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.47 g/cm³
SMILES	S=C(c1c(Cl)cccc1Cl)N
STD InChIKey	KGKGSIUWJCAFPX-UHFFFAOYAZ
Melting Points
151.00	Alfa Aesar
151.50	PHYSPROP

2,6-difluorobenzamide C7H5F2NO^{3, 64}

mp °C	source
Compound Data
Melting point	146.75 °C	419.90 K
CSID	78873	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	157.1175	H bond donors	2	ACD/LogP	0.58
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.35 g/cm³
SMILES	O=C(c1c(F)cccc1F)N
STD InChIKey	AVRQBXVUUXHRMY-UHFFFAOYAV
Melting Points
147.00	Alfa Aesar
146.50	PHYSPROP

2,6-difluorobenzoic acid C7H4F2O2^{3, 64}

mp °C	source
Compound Data
Melting point	158.50 °C	431.65 K
CSID	9413	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	158.1023	H bond donors	1	ACD/LogP	1.85
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.43 g/cm³
SMILES	O=C(O)c1c(F)cccc1F
STD InChIKey	ONOTYLMNTZNAQZ-UHFFFAOYAX
Melting Points
158.00	Alfa Aesar
159.00	PHYSPROP

2,6-difluorobenzonitrile C7H3F2N^{3, 64}

mp °C	source
Compound Data
Melting point	30.50 °C	303.65 K
CSID	67268	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	139.1022	H bond donors	0	ACD/LogP	1.40
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.26 g/cm³
SMILES	N#Cc1c(F)cccc1F
STD InChIKey	BNBRIFIJRKJGEI-UHFFFAOYAP
Melting Points
30.00	Alfa Aesar
31.00	PHYSPROP

2,6-difluorophenol C6H4F2O^{3, 64}

mp °C	source
Compound Data
Melting point	38.75 °C	311.90 K
CSID	85185	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	130.0922	H bond donors	1	ACD/LogP	1.98
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.35 g/cm³
SMILES	Fc1cccc(F)c1O
STD InChIKey	CKKOVFGIBXCEIJ-UHFFFAOYAW
Melting Points
38.00	Alfa Aesar
39.50	PHYSPROP

2,6-dihydroxynaphthalene C10H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	222.00 °C	495.15 K
CSID	84452	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	160.1693	H bond donors	2	ACD/LogP	1.90
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.33 g/cm³
SMILES	Oc1ccc2c(c1)ccc(O)c2
STD InChIKey	MNZMMCVIXORAQL-UHFFFAOYAZ
Melting Points
224.00	Alfa Aesar
220.00	PHYSPROP

2,6-diiodo-4-nitrophenol C6H3I2NO3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	155.67 °C	428.82 K
CSID	9002	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	390.9019	H bond donors	1	ACD/LogP	3.37
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	2.72 g/cm³
SMILES	Ic1cc([N+]([O-])=O)cc(I)c1O
STD InChIKey	UVGTXNPVQOQFQW-UHFFFAOYAA
Melting Points
153.00	Alfa Aesar
157.00	Oxford University MSDS
157.00	PHYSPROP

2,6-dimethoxyacetophenone C10H12O3^{3, 64}

mp °C	source
Compound Data
Melting point	69.50 °C	342.65 K
CSID	15435	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	180.2005	H bond donors	0	ACD/LogP	1.98
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.07 g/cm³
SMILES	O=C(c1c(OC)cccc1OC)C
STD InChIKey	XEUGKOFTNAYMMX-UHFFFAOYAM
Melting Points
70.00	Alfa Aesar
69.00	PHYSPROP

2,6-dimethoxybenzoquinone C8H8O4^{3, 61, 64}

mp °C	source
Compound Data
Melting point	254.67 °C	527.82 K
CSID	61560	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	168.1467	H bond donors	0	ACD/LogP	0.28
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.24 g/cm³
SMILES	O=C1C(/OC)=C\C(=O)\C=C1\OC
STD InChIKey	OLBNOBQOQZRLMP-UHFFFAOYAL
Melting Points
255.00	Alfa Aesar
253.00	Oxford University MSDS
256.00	PHYSPROP

2,6-dimethoxynaphthalene C12H12O2^{3, 48}

mp °C	source
Compound Data
Melting point	151.50 °C	424.65 K
CSID	71934	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	188.2225	H bond donors	0	ACD/LogP	3.28
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.10 g/cm³
SMILES	O(c1ccc2c(c1)ccc(OC)c2)C
STD InChIKey	AHKDVDYNDXGFPP-UHFFFAOYAF
Melting Points
153.00	Alfa Aesar
150.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

2,6-dimethoxytoluene C9H12O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	39.67 °C	312.82 K
CSID	72054	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	152.1904	H bond donors	0	ACD/LogP	2.39
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.99 g/cm³
SMILES	O(c1cccc(OC)c1C)C
STD InChIKey	FPEUDBGJAVKAEE-UHFFFAOYAX
Melting Points
40.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
39.00	Alfa Aesar
40.00	PHYSPROP

2,6-dimethyl-4-heptanone C9H18O^{3, 64}

mp °C	source
Compound Data
Melting point	-41.75 °C	231.40 K
CSID	7670	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	142.2386	H bond donors	0	ACD/LogP	2.66
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.81 g/cm³
SMILES	O=C(CC(C)C)CC(C)C
STD InChIKey	PTTPXKJBFFKCEK-UHFFFAOYAW
Melting Points
-42.00	Alfa Aesar
-41.50	PHYSPROP

2,6-dimethyl-4-pyrone C7H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	133.00 °C	406.15 K
CSID	13262	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	124.1372	H bond donors	0	ACD/LogP	0.10
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.06 g/cm³
SMILES	O=C\1/C=C(\O/C(=C/1)C)C
STD InChIKey	VSYFZULSKMFUJJ-UHFFFAOYAS
Melting Points
134.00	Alfa Aesar
132.00	PHYSPROP

2,6-dimethylaniline C8H11N^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	10.55 °C	283.70 K
CSID	6630	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	121.1796	H bond donors	2	ACD/LogP	1.86
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.97 g/cm³
SMILES	Nc1c(cccc1C)C
STD InChIKey	UFFBMTHBGFGIHF-UHFFFAOYAI
Melting Points
12.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
11.00	Alfa Aesar
8.00	Oxford University MSDS
11.20	PHYSPROP

2,6-dimethylbenzoquinone C8H8O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	70.83 °C	343.98 K
CSID	61542	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	136.1479	H bond donors	0	ACD/LogP	1.45
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.11 g/cm³
SMILES	O=C\1\C=C(/C(=O)/C(=C/1)C)C
STD InChIKey	SENUUPBBLQWHMF-UHFFFAOYAI
Melting Points
70.00	Alfa Aesar
70.00	Oxford University MSDS
72.50	PHYSPROP

2,6-dimethylheptane C9H20^{4, 64}

mp °C	source
Compound Data
Melting point	-102.95 °C	170.20 K
CSID	13450	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	128.2551	H bond donors	0	ACD/LogP	5.17
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.72 g/cm³
SMILES	CC(C)CCCC(C)C
STD InChIKey	KBPCCVWUMVGXGF-UHFFFAOYAV
Melting Points
-103.00	American Petroleum Institute. Research Project 44; Selected ...
-102.90	PHYSPROP

2,6-dimethylphenol C8H10O^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	47.42 °C	320.57 K
CSID	13839174	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	122.1644	H bond donors	1	ACD/LogP	2.40
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.01 g/cm³
SMILES	Cc1cccc(C)c1O
STD InChIKey	NXXYKOUNUYWIHA-UHFFFAOYAM
Melting Points
46.00	Alfa Aesar
49.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
49.00	Oxford University MSDS
45.70	PHYSPROP

2,6-dimethylquinoline C11H11N^{3, 64}

mp °C	source
Compound Data
Melting point	58.50 °C	331.65 K
CSID	12840	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	157.2117	H bond donors	0	ACD/LogP	3.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.05 g/cm³
SMILES	n1c(ccc2cc(ccc12)C)C
STD InChIKey	JJPSZKIOGBRMHK-UHFFFAOYAO
Melting Points
57.00	Alfa Aesar
60.00	PHYSPROP

2,6-lutidine C7H9N^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-6.37 °C	266.78 K
CSID	13842613	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	107.1531	H bond donors	0	ACD/LogP	1.65
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.93 g/cm³
SMILES	Cc1cccc(C)n1
STD InChIKey	OISVCGZHLKNMSJ-UHFFFAOYAH
Melting Points
-7.00	Alfa Aesar
-6.00	Oxford University MSDS
-6.10	PHYSPROP

2,7-dimethyloctane C10H22^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-54.63 °C	218.52 K
CSID	13451	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	142.2817	H bond donors	0	ACD/LogP	5.70
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.73 g/cm³
SMILES	CC(C)CCCCC(C)C
STD InChIKey	KEVMYFLMMDUPJE-UHFFFAOYAL
Melting Points
-55.00	Alfa Aesar
-54.00	American Petroleum Institute. Research Project 44; Selected ...
-54.90	PHYSPROP

2',6'-dimethylacetanilide C10H13NO^{3, 64}

mp °C	source
Compound Data
Melting point	182.00 °C	455.15 K
CSID	15753	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	163.2163	H bond donors	1	ACD/LogP	2.00
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.05 g/cm³
SMILES	O=C(Nc1c(cccc1C)C)C
STD InChIKey	NRPTXWYBRKRZES-UHFFFAOYAQ
Melting Points
181.00	Alfa Aesar
183.00	PHYSPROP

3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine C20H14N4^{61, 64}

mp °C	source
Compound Data
Melting point	191.50 °C	464.65 K
CSID	63757	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	310.352	H bond donors	0	ACD/LogP	3.27
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.20 g/cm³
SMILES	n2c(nnc(c1ccccc1)c2c3ccccc3)c4ncccc4
STD InChIKey	OTMYLOBWDNFTLO-UHFFFAOYAF
Melting Points
191.00	Oxford University MSDS
192.00	PHYSPROP

3-(dimethylamino)phenol C8H11NO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	83.67 °C	356.82 K
CSID	7143	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	137.179	H bond donors	1	ACD/LogP	1.56
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.09 g/cm³
SMILES	Oc1cccc(N(C)C)c1
STD InChIKey	MESJRHHDBDCQTH-UHFFFAOYAC
Melting Points
82.00	Alfa Aesar
83.00	Oxford University MSDS
86.00	PHYSPROP

3-(trifluoromethyl)acetanilide C9H8F3NO^{3, 64}

mp °C	source
Compound Data
Melting point	104.75 °C	377.90 K
CSID	9219	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	203.1611	H bond donors	1	ACD/LogP	2.20
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.30 g/cm³
SMILES	O=C(Nc1cc(ccc1)C(F)(F)F)C
STD InChIKey	HNIPNANLYHXYDE-UHFFFAOYAI
Melting Points
105.00	Alfa Aesar
104.50	PHYSPROP

3-(trifluoromethyl)aniline C7H6F3N^{3, 64}

mp °C	source
Compound Data
Melting point	5.75 °C	278.90 K
CSID	7097	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	161.1244	H bond donors	2	ACD/LogP	2.39
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	FC(F)(F)c1cc(N)ccc1
STD InChIKey	VIUDTWATMPPKEL-UHFFFAOYAM
Melting Points
6.00	Alfa Aesar
5.50	PHYSPROP

3-(trifluoromethyl)benzoic acid C8H5F3O2^{3, 64}

mp °C	source
Compound Data
Melting point	105.25 °C	378.40 K
CSID	9569	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	190.1193	H bond donors	1	ACD/LogP	2.95
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	FC(F)(F)c1cccc(C(=O)O)c1
STD InChIKey	FQXQBFUUVCDIRK-UHFFFAOYAO
Melting Points
105.00	Alfa Aesar
105.50	PHYSPROP

3-(trifluoromethyl)benzonitrile C8H4F3N^{3, 64}

mp °C	source
Compound Data
Melting point	15.25 °C	288.40 K
CSID	61101	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	171.1193	H bond donors	0	ACD/LogP	2.56
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.29 g/cm³
SMILES	FC(F)(F)c1cccc(C#N)c1
STD InChIKey	OGOBINRVCUWLGN-UHFFFAOYAZ
Melting Points
16.00	Alfa Aesar
14.50	PHYSPROP

3-(trifluoromethyl)benzophenone C14H9F3O^{3, 64}

mp °C	source
Compound Data
Melting point	52.25 °C	325.40 K
CSID	62965	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	250.2159	H bond donors	0	ACD/LogP	4.24
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.24 g/cm³
SMILES	FC(F)(F)c2cccc(C(=O)c1ccccc1)c2
STD InChIKey	IOXDAYKKVHAKSX-UHFFFAOYAE
Melting Points
52.00	Alfa Aesar
52.50	PHYSPROP

3-(trifluoromethyl)phenol C7H5F3O^{3, 64}

mp °C	source
Compound Data
Melting point	-1.90 °C	271.25 K
CSID	7098	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	162.1092	H bond donors	1	ACD/LogP	2.95
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.33 g/cm³
SMILES	FC(F)(F)c1cc(O)ccc1
STD InChIKey	UGEJOEBBMPOJMT-UHFFFAOYAP
Melting Points
-2.00	Alfa Aesar
-1.80	PHYSPROP

3-(trifluoromethyl)phenylacetic acid C9H7F3O2^{3, 64}

mp °C	source
Compound Data
Melting point	77.50 °C	350.65 K
CSID	61014	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	204.1459	H bond donors	1	ACD/LogP	2.08
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.36 g/cm³
SMILES	FC(F)(F)c1cccc(c1)CC(=O)O
STD InChIKey	BLXXCCIBGGBDHI-UHFFFAOYAN
Melting Points
78.00	Alfa Aesar
77.00	PHYSPROP

3-acetamidophenol C8H9NO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	147.00 °C	420.15 K
CSID	11626	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	151.1626	H bond donors	2	ACD/LogP	0.73
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.25 g/cm³
SMILES	O=C(Nc1cccc(O)c1)C
STD InChIKey	QLNWXBAGRTUKKI-UHFFFAOYAP
Melting Points
146.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
148.00	Alfa Aesar
147.00	PHYSPROP

3-acetyl-6-methyl-2-pyranone C8H8O4^{3, 64}

mp °C	source
Compound Data
Melting point	110.00 °C	383.15 K
CSID	13887609	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	168.1467	H bond donors	0	ACD/LogP	0.35
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.26 g/cm³
SMILES	O=C(C)C1C(=O)/C=C(/C)OC1=O
STD InChIKey	PGRHXDWITVMQBC-UHFFFAOYAH
Melting Points
111.00	Alfa Aesar
109.00	PHYSPROP

3-acetylbenzonitrile C9H7NO^{3, 7, 64}

mp °C	source
Compound Data
Melting point	98.67 °C	371.82 K
CSID	72466	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	145.158	H bond donors	0	ACD/LogP	1.16
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.11 g/cm³
SMILES	N#Cc1cc(C(=O)C)ccc1
STD InChIKey	SBCFGFDAZCTSRH-UHFFFAOYAN
Melting Points
99.00	Alfa Aesar
98.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
99.00	PHYSPROP

3-acetylindole C10H9NO^{3, 48, 64}

mp °C	source
Compound Data
Melting point	191.77 °C	464.92 K
CSID	12275	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	159.1846	H bond donors	1	ACD/LogP	2.06
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.19 g/cm³
SMILES	O=C(c2c1ccccc1nc2)C
STD InChIKey	VUIMBZIZZFSQEE-UHFFFAOYAP
Melting Points
189.00	Alfa Aesar
194.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
192.30	PHYSPROP

3-acetylpyridine C7H7NO^{3, 64}

mp °C	source
Compound Data
Melting point	12.75 °C	285.90 K
CSID	13856009	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	121.1366	H bond donors	0	ACD/LogP	0.47
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.06 g/cm³
SMILES	CC(=O)c1cccnc1
STD InChIKey	WEGYGNROSJDEIW-UHFFFAOYAV
Melting Points
12.00	Alfa Aesar
13.50	PHYSPROP

3-amino-4-chlorobenzoic acid C7H6ClNO2^{3, 64}

mp °C	source
Compound Data
Melting point	215.00 °C	488.15 K
CSID	68579	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	171.581	H bond donors	3	ACD/LogP	1.92
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.48 g/cm³
SMILES	Clc1ccc(C(=O)O)cc1N
STD InChIKey	DMGFVJVLVZOSOE-UHFFFAOYAF
Melting Points
216.00	Alfa Aesar
214.00	PHYSPROP

3-aminoacetophenone C8H9NO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	97.17 °C	370.32 K
CSID	21106518	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	135.1632	H bond donors	2	ACD/LogP	0.69
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.10 g/cm³
SMILES	O=C(C)c1cc(N)ccc1
STD InChIKey	CKQHAYFOPRIUOM-UHFFFAOYAX
Melting Points
97.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
96.00	Alfa Aesar
98.50	PHYSPROP

3-aminobenzamide C7H8N2O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	114.50 °C	387.65 K
CSID	1583	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	136.1512	H bond donors	4	ACD/LogP	0.33
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.23 g/cm³
SMILES	O=C(c1cc(N)ccc1)N
STD InChIKey	GSCPDZHWVNUUFI-UHFFFAOYAG
Melting Points
115.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
113.00	Alfa Aesar
115.50	PHYSPROP

3-aminobenzoic acid C7H7NO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	173.67 °C	446.82 K
CSID	7141	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	137.136	H bond donors	3	ACD/LogP	0.78
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.31 g/cm³
SMILES	O=C(O)c1cc(N)ccc1
STD InChIKey	XFDUHJPVQKIXHO-UHFFFAOYAM
Melting Points
173.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
175.00	Alfa Aesar
173.00	PHYSPROP

3-aminobenzonitrile C7H6N2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	52.77 °C	325.92 K
CSID	21111842	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	118.1359	H bond donors	2	ACD/LogP	1.07
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.14 g/cm³
SMILES	N#Cc1cc(N)ccc1
STD InChIKey	NJXPYZHXZZCTNI-UHFFFAOYAM
Melting Points
52.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
52.00	Alfa Aesar
54.30	PHYSPROP

3-aminobenzyl alcohol C7H9NO^{3, 7}

mp °C	source
Compound Data
Melting point	94.00 °C	367.15 K
CSID	72534	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	123.1525	H bond donors	3	ACD/LogP	-0.25
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.17 g/cm³
SMILES	OCc1cc(N)ccc1
STD InChIKey	OJZQOQNSUZLSMV-UHFFFAOYAX
Melting Points
93.00	Alfa Aesar
95.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

3-aminophenol C6H7NO^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	124.25 °C	397.40 K
CSID	11080	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	109.1259	H bond donors	3	ACD/LogP	0.34
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	Oc1cccc(N)c1
STD InChIKey	CWLKGDAVCFYWJK-UHFFFAOYAM
Melting Points
125.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
124.00	Alfa Aesar
125.00	Oxford University MSDS
123.00	PHYSPROP

3-aminopyridine C5H6N2^{3, 64}

mp °C	source
Compound Data
Melting point	62.75 °C	335.90 K
CSID	21111768	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	94.1145	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.11 g/cm³
SMILES	Nc1cccnc1
STD InChIKey	CUYKNJBYIJFRCU-UHFFFAOYAD
Melting Points
61.00	Alfa Aesar
64.50	PHYSPROP

3-aminoquinoline C9H8N2^{3, 64}

mp °C	source
Compound Data
Melting point	92.75 °C	365.90 K
CSID	10897	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	144.1732	H bond donors	2	ACD/LogP	1.49
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.21 g/cm³
SMILES	n1cc(cc2ccccc12)N
STD InChIKey	SVNCRRZKBNSMIV-UHFFFAOYAF
Melting Points
94.00	Alfa Aesar
91.50	PHYSPROP

3-aminotoluene C7H9N^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-30.43 °C	242.72 K
CSID	13860692	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	107.1531	H bond donors	2	ACD/LogP	1.40
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.99 g/cm³
SMILES	Cc1cc(N)ccc1
STD InChIKey	JJYPMNFTHPTTDI-UHFFFAOYAY
Melting Points
-30.00	Alfa Aesar
-30.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-31.30	PHYSPROP

3-anilinophenol C12H11NO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	81.00 °C	354.15 K
CSID	21106124	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	185.2218	H bond donors	2	ACD/LogP	2.53
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.20 g/cm³
SMILES	Oc2cccc(Nc1ccccc1)c2
STD InChIKey	NDACNGSDAFKTGE-UHFFFAOYAF
Melting Points
80.00	Alfa Aesar
81.50	Oxford University MSDS
81.50	PHYSPROP

3-anisidine C7H9NO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-0.67 °C	272.48 K
CSID	13869480	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	123.1525	H bond donors	2	ACD/LogP	0.83
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.06 g/cm³
SMILES	Nc1cccc(OC)c1
STD InChIKey	NCBZRJODKRCREW-UHFFFAOYAV
Melting Points
0.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-1.00	Alfa Aesar
-1.00	PHYSPROP

3-benzoylpropionic acid C10H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	117.50 °C	390.65 K
CSID	65703	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	178.1846	H bond donors	1	ACD/LogP	1.29
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.20 g/cm³
SMILES	O=C(c1ccccc1)CCC(=O)O
STD InChIKey	KMQLIDDEQAJAGJ-UHFFFAOYAS
Melting Points
117.00	Alfa Aesar
118.00	PHYSPROP

3-brombenzophenone C13H9BrO^{3, 64}

mp °C	source
Compound Data
Melting point	78.50 °C	351.65 K
CSID	63718	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	261.114	H bond donors	0	ACD/LogP	4.15
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.42 g/cm³
SMILES	O=C(c1cc(Br)ccc1)c2ccccc2
STD InChIKey	XNUMUNIJQMSNNN-UHFFFAOYAU
Melting Points
76.00	Alfa Aesar
81.00	PHYSPROP

3-bromo-4-methylaniline C7H8BrN^{3, 64}

mp °C	source
Compound Data
Melting point	26.50 °C	299.65 K
CSID	74169	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	186.0491	H bond donors	2	ACD/LogP	2.56
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.50 g/cm³
SMILES	Brc1cc(N)ccc1C
STD InChIKey	GRXMMIBZRMKADT-UHFFFAOYAE
Melting Points
27.00	Alfa Aesar
26.00	PHYSPROP

3-bromoacetophenone C8H7BrO^{3, 64}

mp °C	source
Compound Data
Melting point	7.75 °C	280.90 K
CSID	15644	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	199.0446	H bond donors	0	ACD/LogP	2.58
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.45 g/cm³
SMILES	O=C(c1cc(Br)ccc1)C
STD InChIKey	JYAQYXOVOHJRCS-UHFFFAOYAF
Melting Points
8.00	Alfa Aesar
7.50	PHYSPROP

3-bromoaniline C6H6BrN^{2, 3, 64}

mp °C	source
Compound Data
Melting point	17.17 °C	290.32 K
CSID	13860633	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	172.0225	H bond donors	2	ACD/LogP	2.10
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.59 g/cm³
SMILES	Nc1cc(Br)ccc1
STD InChIKey	DHYHYLGCQVVLOQ-UHFFFAOYAY
Melting Points
17.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
16.00	Alfa Aesar
18.50	PHYSPROP

3-bromobenzamide C7H6BrNO^{7, 64}

mp °C	source
Compound Data
Melting point	155.15 °C	428.30 K
CSID	81061	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	200.0326	H bond donors	2	ACD/LogP	1.65
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.61 g/cm³
SMILES	O=C(c1cc(Br)ccc1)N
STD InChIKey	ODJFDWIECLJWSR-UHFFFAOYAG
Melting Points
155.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
155.30	PHYSPROP

3-bromobenzhydrazide C7H7BrN2O^{3, 64}

mp °C	source
Compound Data
Melting point	157.00 °C	430.15 K
CSID	454393	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	215.0473	H bond donors	3	ACD/LogP	1.26
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.61 g/cm³
SMILES	O=C(c1cc(Br)ccc1)NN
STD InChIKey	BNAQRAZIPAHWAR-UHFFFAOYAG
Melting Points
156.00	Alfa Aesar
158.00	PHYSPROP

3-bromobenzoic acid C7H5BrO2^{2, 3, 64, 70}

mp °C	source
Compound Data
Melting point	156.00 °C	429.15 K
CSID	10972	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	201.0174	H bond donors	1	ACD/LogP	2.71
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.70 g/cm³
SMILES	O=C(O)c1cc(Br)ccc1
STD InChIKey	VOIZNVUXCQLQHS-UHFFFAOYAC
Melting Points
157.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
155.00	Alfa Aesar
155.00	PHYSPROP
157.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

3-bromobenzonitrile C7H4BrN^{2, 3, 64}

mp °C	source
Compound Data
Melting point	39.17 °C	312.32 K
CSID	21865	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	182.0174	H bond donors	0	ACD/LogP	2.14
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.60 g/cm³
SMILES	N#Cc1cc(Br)ccc1
STD InChIKey	STXAVEHFKAXGOX-UHFFFAOYAU
Melting Points
39.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
39.00	Alfa Aesar
39.50	PHYSPROP

3-bromobenzyl cyanide C8H6BrN^{2, 3}

mp °C	source
Compound Data
Melting point	27.50 °C	300.65 K
CSID	33137	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	196.0439	H bond donors	0	ACD/LogP	2.22
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.49 g/cm³
SMILES	Brc1cc(ccc1)CC#N
STD InChIKey	UUZYFBXKWIQKTF-UHFFFAOYAN
Melting Points
28.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
27.00	Alfa Aesar

3-bromonitrobenzene C6H4BrNO2^{2, 64}

mp °C	source
Compound Data
Melting point	55.00 °C	328.15 K
CSID	21111786	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	202.0055	H bond donors	0	ACD/LogP	2.52
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.72 g/cm³
SMILES	O=[N+]([O-])c1cc(Br)ccc1
STD InChIKey	FWIROFMBWVMWLB-UHFFFAOYAI
Melting Points
54.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
56.00	PHYSPROP

3-bromopentane C5H11Br^{31, 64}

mp °C	source
Compound Data
Melting point	-126.10 °C	147.05 K
CSID	14966	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	151.0448	H bond donors	0	ACD/LogP	3.09
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	BrC(CC)CC
STD InChIKey	VTOQFOCYBTVOJZ-UHFFFAOYAL
Melting Points
-126.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-126.20	PHYSPROP

3-bromophenol C6H5BrO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	31.33 °C	304.48 K
CSID	13875441	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	173.0073	H bond donors	1	ACD/LogP	2.63
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.66 g/cm³
SMILES	Oc1cc(Br)ccc1
STD InChIKey	MNOJRWOWILAHAV-UHFFFAOYAF
Melting Points
31.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
30.00	Alfa Aesar
33.00	PHYSPROP

3-bromopropionic acid C3H5BrO2^{3, 64}

mp °C	source
Compound Data
Melting point	61.25 °C	334.40 K
CSID	11066	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	152.9746	H bond donors	1	ACD/LogP	0.69
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.78 g/cm³
SMILES	BrCCC(=O)O
STD InChIKey	DHXNZYCXMFBMHE-UHFFFAOYAK
Melting Points
60.00	Alfa Aesar
62.50	PHYSPROP

3-bromopyridine C5H4BrN^{3, 64}

mp °C	source
Compound Data
Melting point	-27.15 °C	246.00 K
CSID	11783	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	157.996	H bond donors	0	ACD/LogP	1.75
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.60 g/cm³
SMILES	Brc1cccnc1
STD InChIKey	NYPYPOZNGOXYSU-UHFFFAOYAJ
Melting Points
-27.00	Alfa Aesar
-27.30	PHYSPROP

3-bromoquinoline C9H6BrN^{3, 64}

mp °C	source
Compound Data
Melting point	13.65 °C	286.80 K
CSID	20124	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	208.0546	H bond donors	0	ACD/LogP	3.03
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.56 g/cm³
SMILES	Brc1cc2ccccc2nc1
STD InChIKey	ZGIKWINFUGEQEO-UHFFFAOYAK
Melting Points
14.00	Alfa Aesar
13.30	PHYSPROP

3-bromotoluene C7H7Br^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-39.93 °C	233.22 K
CSID	13875392	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	171.0345	H bond donors	0	ACD/LogP	3.45
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.40 g/cm³
SMILES	Cc1cc(Br)ccc1
STD InChIKey	WJIFKOVZNJTSGO-UHFFFAOYAY
Melting Points
-40.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-40.00	Alfa Aesar
-39.80	PHYSPROP

3-butyn-1-ol C4H6O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-63.40 °C	209.75 K
CSID	12977	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	70.0898	H bond donors	1	ACD/LogP	0.13
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.92 g/cm³
SMILES	C#CCCO
STD InChIKey	OTJZCIYGRUNXTP-UHFFFAOYAH
Melting Points
-63.00	Alfa Aesar
-63.60	Oxford University MSDS
-63.60	PHYSPROP

3-carboxybenzaldehyde C8H6O3^{3, 7, 64, 64}

mp °C	source
Compound Data
Melting point	174.33 °C	447.48 K
CSID	11580	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	150.1314	H bond donors	1	ACD/LogP	1.60
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.32 g/cm³
SMILES	O=C(O)c1cccc(C=O)c1
STD InChIKey	UHDNUPHSDMOGCR-UHFFFAOYAK
Melting Points
174.00	Alfa Aesar
175.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
174.00	PHYSPROP
Values not used in calculating the average melting point
247.00	PHYSPROP¹
1. wrong isomer JCB

3-chloro-2-methylaniline C7H8ClN^{3, 64}

mp °C	source
Compound Data
Melting point	1.50 °C	274.65 K
CSID	6628	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	141.5981	H bond donors	2	ACD/LogP	2.27
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.18 g/cm³
SMILES	Clc1cccc(N)c1C
STD InChIKey	ZUVPLKVDZNDZCM-UHFFFAOYAZ
Melting Points
2.00	Alfa Aesar
1.00	PHYSPROP

3-chloro-2-nitrobenzoic acid C7H4ClNO4^{2, 3, 64}

mp °C	source
Compound Data
Melting point	237.33 °C	510.48 K
CSID	19663	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	201.564	H bond donors	1	ACD/LogP	2.36
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.60 g/cm³
SMILES	O=[N+]([O-])c1c(cccc1Cl)C(=O)O
STD InChIKey	VCHSXYHBMFKRBK-UHFFFAOYAV
Melting Points
237.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
237.00	Alfa Aesar
238.00	PHYSPROP

3-chloro-4-fluoroaniline C6H5ClFN^{3, 61, 64}

mp °C	source
Compound Data
Melting point	45.67 °C	318.82 K
CSID	9327	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	145.562	H bond donors	2	ACD/LogP	2.14
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.35 g/cm³
SMILES	Fc1ccc(N)cc1Cl
STD InChIKey	YSEMCVGMNUUNRK-UHFFFAOYAD
Melting Points
46.00	Alfa Aesar
45.50	Oxford University MSDS
45.50	PHYSPROP

3-chloro-4-hydroxybenzoic acid C7H5ClO3^{3, 64}

mp °C	source
Compound Data
Melting point	170.00 °C	443.15 K
CSID	18708	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	172.5658	H bond donors	2	ACD/LogP	2.39
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.54 g/cm³
SMILES	Clc1cc(C(=O)O)ccc1O
STD InChIKey	QGNLHMKIGMZKJX-UHFFFAOYAR
Melting Points
169.00	Alfa Aesar
171.00	PHYSPROP

3-chloro-4-methoxyaniline C7H8ClNO^{2, 64}

mp °C	source
Compound Data
Melting point	51.25 °C	324.40 K
CSID	20151	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	157.5975	H bond donors	2	ACD/LogP	1.57
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.23 g/cm³
SMILES	Clc1cc(ccc1OC)N
STD InChIKey	XQVCBOLNTSUFGD-UHFFFAOYAN
Melting Points
50.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
52.50	PHYSPROP

3-chloro-4-methylaniline C7H8ClN^{3, 61, 64}

mp °C	source
Compound Data
Melting point	25.00 °C	298.15 K
CSID	6985	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	141.5981	H bond donors	2	ACD/LogP	2.27
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.18 g/cm³
SMILES	Clc1cc(N)ccc1C
STD InChIKey	RQKFYFNZSHWXAW-UHFFFAOYAO
Melting Points
23.00	Alfa Aesar
26.00	Oxford University MSDS
26.00	PHYSPROP

3-chloro-4-methylphenol C7H7ClO^{3, 64}

mp °C	source
Compound Data
Melting point	53.75 °C	326.90 K
CSID	14163	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	142.5829	H bond donors	1	ACD/LogP	2.86
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.23 g/cm³
SMILES	Clc1cc(O)ccc1C
STD InChIKey	VQZRLBWPEHFGCD-UHFFFAOYAO
Melting Points
52.00	Alfa Aesar
55.50	PHYSPROP

3-chloroacetanilide C8H8ClNO^{3, 64}

mp °C	source
Compound Data
Melting point	78.50 °C	351.65 K
CSID	11009	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	169.6082	H bond donors	1	ACD/LogP	1.81
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.26 g/cm³
SMILES	Clc1cc(NC(=O)C)ccc1
STD InChIKey	MUUQHCOAOLLHIL-UHFFFAOYAA
Melting Points
77.00	Alfa Aesar
80.00	PHYSPROP

3-chloroaniline C6H6ClN^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-10.13 °C	263.02 K
CSID	13869451	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	127.5715	H bond donors	2	ACD/LogP	1.81
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.23 g/cm³
SMILES	Nc1cc(Cl)ccc1
STD InChIKey	PNPCRKVUWYDDST-UHFFFAOYAH
Melting Points
-10.00	Alfa Aesar
-10.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-10.40	PHYSPROP

3-chlorobenzaldehyde C7H5ClO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	17.50 °C	290.65 K
CSID	21111819	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	140.567	H bond donors	0	ACD/LogP	2.25
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.24 g/cm³
SMILES	O=Cc1cc(Cl)ccc1
STD InChIKey	SRWILAKSARHZPR-UHFFFAOYAM
Melting Points
18.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
17.00	Alfa Aesar
17.50	PHYSPROP

3-chlorobenzamide C7H6ClNO^{3, 7}

mp °C	source
Compound Data
Melting point	135.50 °C	408.65 K
CSID	62467	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	155.5816	H bond donors	2	ACD/LogP	1.51
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	O=C(c1cc(Cl)ccc1)N
STD InChIKey	MJTGQALMWUUPQM-UHFFFAOYAL
Melting Points
135.00	Alfa Aesar
136.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

3-chlorobenzamide C8H9NO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	95.33 °C	368.48 K
CSID	62466	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	135.1632	H bond donors	2	ACD/LogP	1.20
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.09 g/cm³
SMILES	O=C(c1cc(ccc1)C)N
STD InChIKey	WGRPQCFFBRDZFV-UHFFFAOYAT
Melting Points
96.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
95.00	Alfa Aesar
95.00	PHYSPROP

3-chlorobenzoic acid C7H5ClO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	157.00 °C	430.15 K
CSID	434	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	156.5664	H bond donors	1	ACD/LogP	2.90
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.37 g/cm³
SMILES	O=C(O)c1cc(Cl)ccc1
STD InChIKey	LULAYUGMBFYYEX-UHFFFAOYAK
Melting Points
156.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
157.00	Alfa Aesar
158.00	PHYSPROP

3-chlorobenzophenone C13H9ClO^{2, 3}

mp °C	source
Compound Data
Melting point	82.50 °C	355.65 K
CSID	59487	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	216.663	H bond donors	0	ACD/LogP	3.98
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	O=C(c1cc(Cl)ccc1)c2ccccc2
STD InChIKey	CPLWKNRPZVNELG-UHFFFAOYAS
Melting Points
82.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
83.00	Alfa Aesar

3-chlorobenzyl cyanide C8H6ClN^{3, 61}

mp °C	source
Compound Data
Melting point	11.75 °C	284.90 K
CSID	66365	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	151.5929	H bond donors	0	ACD/LogP	2.04
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.19 g/cm³
SMILES	Clc1cc(ccc1)CC#N
STD InChIKey	GTIKLPYCSAMPNG-UHFFFAOYAY
Melting Points
12.00	Alfa Aesar
11.50	Oxford University MSDS

3-chlorobiphenyl C12H9Cl^{7, 64}

mp °C	source
Compound Data
Melting point	17.00 °C	290.15 K
CSID	15488	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	188.6529	H bond donors	0	ACD/LogP	4.54
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.13 g/cm³
SMILES	Clc2cc(c1ccccc1)ccc2
STD InChIKey	NMWSKOLWZZWHPL-UHFFFAOYAE
Melting Points
18.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
16.00	PHYSPROP

3-chlorophenol C6H5ClO^{2, 3, 32, 61, 64, 72}

mp °C	source
Compound Data
Melting point	32.93 °C	306.08 K
CSID	13875432	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	128.5563	H bond donors	1	ACD/LogP	2.40
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	Oc1cc(Cl)ccc1
STD InChIKey	HORNXRXVQWOLPJ-UHFFFAOYAL
Melting Points
34.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
32.00	Alfa Aesar
32.60	DrugBank
33.00	Oxford University MSDS
33.50	PHYSPROP
32.50	Sigma-Aldrich

3-chlorophenoxyacetic acid C8H7ClO3^{3, 64}

mp °C	source
Compound Data
Melting point	109.00 °C	382.15 K
CSID	11013	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	186.5924	H bond donors	1	ACD/LogP	2.17
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.37 g/cm³
SMILES	Clc1cc(OCC(=O)O)ccc1
STD InChIKey	XSBUXVWJQVTYLC-UHFFFAOYAT
Melting Points
108.00	Alfa Aesar
110.00	PHYSPROP

3-chlorophenylacetic acid C8H7ClO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	78.58 °C	351.73 K
CSID	15092	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	170.593	H bond donors	1	ACD/LogP	2.10
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.32 g/cm³
SMILES	Clc1cc(ccc1)CC(=O)O
STD InChIKey	WFPMUFXQDKMVCO-UHFFFAOYAR
Melting Points
78.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
79.00	Alfa Aesar
78.75	PHYSPROP

3-chloropropionic acid C3H5ClO2^{3, 64}

mp °C	source
Compound Data
Melting point	40.00 °C	313.15 K
CSID	7611	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	108.5236	H bond donors	1	ACD/LogP	0.41
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.29 g/cm³
SMILES	ClCCC(=O)O
STD InChIKey	QEYMMOKECZBKAC-UHFFFAOYAJ
Melting Points
39.00	Alfa Aesar
41.00	PHYSPROP

3-chloropropionitrile C3H4ClN^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-50.67 °C	222.48 K
CSID	10498	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	89.5236	H bond donors	0	ACD/LogP	0.18
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.08 g/cm³
SMILES	ClCCC#N
STD InChIKey	GNHMRTZZNHZDDM-UHFFFAOYAG
Melting Points
-50.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-51.00	Alfa Aesar
-51.00	PHYSPROP

3-chlorotoluene C7H7Cl^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-47.95 °C	225.20 K
CSID	13875230	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	126.5835	H bond donors	0	ACD/LogP	3.27
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.07 g/cm³
SMILES	Cc1cc(Cl)ccc1
STD InChIKey	OSOUNOBYRMOXQQ-UHFFFAOYAB
Melting Points
-48.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-48.00	Alfa Aesar
-48.00	Oxford University MSDS
-47.80	PHYSPROP

3-cyanobenzaldehyde C8H5NO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	76.83 °C	349.98 K
CSID	21112367	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	131.1314	H bond donors	0	ACD/LogP	1.18
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.15 g/cm³
SMILES	N#Cc1cccc(C=O)c1
STD InChIKey	HGZJJKZPPMFIBU-UHFFFAOYAM
Melting Points
77.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
77.00	Alfa Aesar
76.50	PHYSPROP

3-cyanobenzoic acid C8H5NO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	221.33 °C	494.48 K
CSID	15088	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	147.1308	H bond donors	1	ACD/LogP	1.48
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.32 g/cm³
SMILES	N#Cc1cc(C(=O)O)ccc1
STD InChIKey	GYLKKXHEIIFTJH-UHFFFAOYAK
Melting Points
223.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
222.00	Alfa Aesar
219.00	PHYSPROP

3-cyanophenol C7H5NO^{2, 3, 64, 72}

mp °C	source
Compound Data
Melting point	80.38 °C	353.52 K
CSID	12821	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	119.1207	H bond donors	1	ACD/LogP	1.70
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.22 g/cm³
SMILES	N#Cc1cc(O)ccc1
STD InChIKey	SGHBRHKBCLLVCI-UHFFFAOYAD
Melting Points
82.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
80.00	Alfa Aesar
80.00	PHYSPROP
79.50	Sigma-Aldrich

3-cyanopyridine C6H4N2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	50.33 °C	323.48 K
CSID	78	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	104.1094	H bond donors	0	ACD/LogP	0.42
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.12 g/cm³
SMILES	c1cc(cnc1)C#N
STD InChIKey	GZPHSAQLYPIAIN-UHFFFAOYAR
Melting Points
50.00	Alfa Aesar
50.00	Oxford University MSDS
51.00	PHYSPROP

3-cyanotoluene C8H7N^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-24.33 °C	248.82 K
CSID	11607	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	117.1479	H bond donors	0	ACD/LogP	2.12
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.00 g/cm³
SMILES	N#Cc1cccc(c1)C
STD InChIKey	BOHCMQZJWOGWTA-UHFFFAOYAY
Melting Points
-23.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-27.00	Alfa Aesar
-23.00	PHYSPROP

3-ethoxy-4-hydroxybenzaldehyde C9H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	77.25 °C	350.40 K
CSID	8154	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	166.1739	H bond donors	1	ACD/LogP	1.72
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.19 g/cm³
SMILES	O=Cc1cc(OCC)c(O)cc1
STD InChIKey	CBOQJANXLMLOSS-UHFFFAOYAD
Melting Points
77.00	Alfa Aesar
77.50	PHYSPROP

3-ethoxybenzoic acid C9H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	136.50 °C	409.65 K
CSID	11628	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	166.1739	H bond donors	1	ACD/LogP	2.55
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.17 g/cm³
SMILES	O=C(O)c1cc(OCC)ccc1
STD InChIKey	DTFQMPQJMDEWKJ-UHFFFAOYAC
Melting Points
136.00	Alfa Aesar
137.00	PHYSPROP

3-ethyl-1-pentene C7H14^{4, 64}

mp °C	source
Compound Data
Melting point	-127.25 °C	145.90 K
CSID	18792	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	98.1861	H bond donors	0	ACD/LogP	3.78
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.70 g/cm³
SMILES	C=C\C(CC)CC
STD InChIKey	YPVPQMCSLFDIKA-UHFFFAOYAR
Melting Points
-127.00	American Petroleum Institute. Research Project 44; Selected ...
-127.50	PHYSPROP

3-ethyl-2-methylpentane C8H18^{4, 64}

mp °C	source
Compound Data
Melting point	-114.95 °C	158.20 K
CSID	11370	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	114.2285	H bond donors	0	ACD/LogP	4.64
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.71 g/cm³
SMILES	CC(C)C(CC)CC
STD InChIKey	DUPUVYJQZSLSJB-UHFFFAOYAR
Melting Points
-115.00	American Petroleum Institute. Research Project 44; Selected ...
-114.90	PHYSPROP

3-ethyl-2,4-dimethylpentane C9H20^{4, 64}

mp °C	source
Compound Data
Melting point	-122.20 °C	150.95 K
CSID	13421	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	128.2551	H bond donors	0	ACD/LogP	4.99
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.72 g/cm³
SMILES	CC(C)C(CC)C(C)C
STD InChIKey	VLHAGZNBWKUMRW-UHFFFAOYAK
Melting Points
-122.00	American Petroleum Institute. Research Project 44; Selected ...
-122.40	PHYSPROP

3-ethyl-3-pentanol C7H16O^{3, 64}

mp °C	source
Compound Data
Melting point	-12.75 °C	260.40 K
CSID	11210	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	116.2013	H bond donors	1	ACD/LogP	2.10
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.82 g/cm³
SMILES	OC(CC)(CC)CC
STD InChIKey	XKIRHOWVQWCYBT-UHFFFAOYAB
Melting Points
-13.00	Alfa Aesar
-12.50	PHYSPROP

3-ethylbiphenyl C14H14^{4, 64}

mp °C	source
Compound Data
Melting point	-27.75 °C	245.40 K
CSID	72051	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	182.261	H bond donors	0	ACD/LogP	4.97
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.97 g/cm³
SMILES	c2(c1cccc(c1)CC)ccccc2
STD InChIKey	HUXKTWJQSHBZIV-UHFFFAOYAH
Melting Points
-28.00	American Petroleum Institute. Research Project 44; Selected ...
-27.50	PHYSPROP

3-ethylpentane C7H16^{4, 64}

mp °C	source
Compound Data
Melting point	-118.80 °C	154.35 K
CSID	11551	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	100.2019	H bond donors	0	ACD/LogP	4.29
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.69 g/cm³
SMILES	CCC(CC)CC
STD InChIKey	AORMDLNPRGXHHL-UHFFFAOYAP
Melting Points
-119.00	American Petroleum Institute. Research Project 44; Selected ...
-118.60	PHYSPROP

3-ethylpyridine C7H9N^{3, 64}

mp °C	source
Compound Data
Melting point	-76.95 °C	196.20 K
CSID	21105905	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	107.1531	H bond donors	0	ACD/LogP	1.72
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.93 g/cm³
SMILES	CCc1cccnc1
STD InChIKey	MFEIKQPHQINPRI-UHFFFAOYAR
Melting Points
-77.00	Alfa Aesar
-76.90	PHYSPROP

3-ethyltoluene C9H12^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-95.83 °C	177.32 K
CSID	11603	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	120.1916	H bond donors	0	ACD/LogP	3.67
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.87 g/cm³
SMILES	c1ccc(cc1CC)C
STD InChIKey	ZLCSFXXPPANWQY-UHFFFAOYAP
Melting Points
-96.00	Alfa Aesar
-96.00	American Petroleum Institute. Research Project 44; Selected ...
-95.50	PHYSPROP

3-fluoro-4-methylaniline C7H8FN^{3, 64}

mp °C	source
Compound Data
Melting point	32.00 °C	305.15 K
CSID	9563	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	125.1435	H bond donors	2	ACD/LogP	1.85
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.11 g/cm³
SMILES	Fc1c(ccc(N)c1)C
STD InChIKey	MGRHBBRSAFPBIN-UHFFFAOYAI
Melting Points
33.00	Alfa Aesar
31.00	PHYSPROP

3-fluoro-4-nitrotoluene C7H6FNO2^{3, 64}

mp °C	source
Compound Data
Melting point	53.10 °C	326.25 K
CSID	61281	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	155.1264	H bond donors	0	ACD/LogP	2.15
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.27 g/cm³
SMILES	O=[N+]([O-])c1ccc(cc1F)C
STD InChIKey	WZMOWQCNPFDWPA-UHFFFAOYAV
Melting Points
53.00	Alfa Aesar
53.20	PHYSPROP

3-fluorobenzoic acid C7H5FO2^{3, 64}

mp °C	source
Compound Data
Melting point	123.50 °C	396.65 K
CSID	9574	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	140.1118	H bond donors	1	ACD/LogP	2.16
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.32 g/cm³
SMILES	O=C(O)c1cc(F)ccc1
STD InChIKey	MXNBDFWNYRNIBH-UHFFFAOYAD
Melting Points
123.00	Alfa Aesar
124.00	PHYSPROP

3-fluorophenol C6H5FO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	11.90 °C	285.05 K
CSID	9360	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	112.1017	H bond donors	1	ACD/LogP	1.93
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.22 g/cm³
SMILES	Fc1cccc(O)c1
STD InChIKey	SJTBRFHBXDZMPS-UHFFFAOYAM
Melting Points
12.00	Alfa Aesar
10.00	Oxford University MSDS
13.70	PHYSPROP

3-fluorophenylacetic acid C8H7FO2^{3, 64}

mp °C	source
Compound Data
Melting point	44.50 °C	317.65 K
CSID	60937	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	154.1384	H bond donors	1	ACD/LogP	1.56
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.27 g/cm³
SMILES	Fc1cc(ccc1)CC(=O)O
STD InChIKey	YEAUYVGUXSZCFI-UHFFFAOYAP
Melting Points
46.00	Alfa Aesar
43.00	PHYSPROP

3-furoic acid C5H4O3^{3, 64}

mp °C	source
Compound Data
Melting point	122.25 °C	395.40 K
CSID	9849	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	112.0835	H bond donors	1	ACD/LogP	1.03
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.32 g/cm³
SMILES	c1cocc1C(=O)O
STD InChIKey	IHCCAYCGZOLTEU-UHFFFAOYAX
Melting Points
122.00	Alfa Aesar
122.50	PHYSPROP

3-heptanone C7H14O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-38.50 °C	234.65 K
CSID	7514	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	114.1855	H bond donors	0	ACD/LogP	1.97
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.81 g/cm³
SMILES	O=C(CC)CCCC
STD InChIKey	NGAZZOYFWWSOGK-UHFFFAOYAV
Melting Points
-37.00	Alfa Aesar
-39.00	American Petroleum Institute. Research Project 44; Selected ...
-39.00	Oxford University MSDS
-39.00	PHYSPROP

3-heptyne C7H12^{4, 64}

mp °C	source
Compound Data
Melting point	-130.75 °C	142.40 K
CSID	68268	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	96.1702	H bond donors	0	ACD/LogP	3.05
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.75 g/cm³
SMILES	C(#CCCC)CC
STD InChIKey	KLYHSJRCIZOUHE-UHFFFAOYAH
Melting Points
-131.00	American Petroleum Institute. Research Project 44; Selected ...
-130.50	PHYSPROP

3-hexanone C6H12O^{3, 64}

mp °C	source
Compound Data
Melting point	-55.25 °C	217.90 K
CSID	11025	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	100.1589	H bond donors	0	ACD/LogP	1.44
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.80 g/cm³
SMILES	O=C(CC)CCC
STD InChIKey	PFCHFHIRKBAQGU-UHFFFAOYAM
Melting Points
-55.00	Alfa Aesar
-55.50	PHYSPROP

3-hydroxy-2-naphthoic acid C11H8O3^{3, 64}

mp °C	source
Compound Data
Melting point	221.25 °C	494.40 K
CSID	6837	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	188.1794	H bond donors	2	ACD/LogP	3.29
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.40 g/cm³
SMILES	O=C(O)c2cc1c(cccc1)cc2O
STD InChIKey	ALKYHXVLJMQRLQ-UHFFFAOYAT
Melting Points
220.00	Alfa Aesar
222.50	PHYSPROP

3-hydroxy-4-methoxybenzoic acid C8H8O4^{3, 64}

mp °C	source
Compound Data
Melting point	252.25 °C	525.40 K
CSID	12055	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	168.1467	H bond donors	2	ACD/LogP	1.35
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.35 g/cm³
SMILES	O=C(O)c1ccc(OC)c(O)c1
STD InChIKey	LBKFGYZQBSGRHY-UHFFFAOYAM
Melting Points
253.00	Alfa Aesar
251.50	PHYSPROP

3-hydroxy-4-nitrobenzoic acid C8H7NO4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	78.75 °C	351.90 K
CSID	62472	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	181.1455	H bond donors	0	ACD/LogP	1.82
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.30 g/cm³
SMILES	O=[N+]([O-])c1cc(C(=O)OC)ccc1
STD InChIKey	AXLYJLKKPUICKV-UHFFFAOYAV
Melting Points
80.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
79.00	Alfa Aesar
78.00	Oxford University MSDS
78.00	PHYSPROP

3-hydroxybenzaldehyde C7H6O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	105.67 °C	378.82 K
CSID	21105795	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	122.1213	H bond donors	1	ACD/LogP	1.25
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.23 g/cm³
SMILES	O=Cc1cc(O)ccc1
STD InChIKey	IAVREABSGIHHMO-UHFFFAOYAC
Melting Points
105.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
104.00	Alfa Aesar
108.00	PHYSPROP

3-hydroxybenzoic acid C7H6O3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	202.33 °C	475.48 K
CSID	7142	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	138.1207	H bond donors	2	ACD/LogP	1.50
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.38 g/cm³
SMILES	O=C(O)c1cc(O)ccc1
STD InChIKey	IJFXRHURBJZNAO-UHFFFAOYAV
Melting Points
203.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
202.00	Alfa Aesar
202.00	PHYSPROP

3-hydroxybenzyl alcohol C7H8O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	72.00 °C	345.15 K
CSID	100	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	124.1372	H bond donors	2	ACD/LogP	0.50
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.22 g/cm³
SMILES	c1cc(cc(c1)O)CO
STD InChIKey	OKVJCVWFVRATSG-UHFFFAOYAA
Melting Points
72.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
71.00	Alfa Aesar
73.00	PHYSPROP

3-hydroxyflavone C15H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	170.75 °C	443.90 K
CSID	10871	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	238.2381	H bond donors	1	ACD/LogP	3.76
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.37 g/cm³
SMILES	O=C1c3c(O/C(=C1/O)c2ccccc2)cccc3
STD InChIKey	HVQAJTFOCKOKIN-UHFFFAOYAX
Melting Points
170.00	Alfa Aesar
171.50	PHYSPROP

3-hydroxyphenylacetic acid C8H8O3^{3, 64}

mp °C	source
Compound Data
Melting point	131.00 °C	404.15 K
CSID	11624	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	152.1473	H bond donors	2	ACD/LogP	0.77
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.32 g/cm³
SMILES	O=C(O)Cc1cc(O)ccc1
STD InChIKey	FVMDYYGIDFPZAX-UHFFFAOYAR
Melting Points
130.00	Alfa Aesar
132.00	PHYSPROP

3-hydroxypyridine C5H5NO^{3, 64}

mp °C	source
Compound Data
Melting point	127.25 °C	400.40 K
CSID	7683	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	95.0993	H bond donors	1	ACD/LogP	0.64
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.17 g/cm³
SMILES	Oc1cccnc1
STD InChIKey	GRFNBEZIAWKNCO-UHFFFAOYAT
Melting Points
127.00	Alfa Aesar
127.50	PHYSPROP

3-iodobenzaldehyde C7H5IO^{3, 7}

mp °C	source
Compound Data
Melting point	57.00 °C	330.15 K
CSID	221355	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	232.0185	H bond donors	0	ACD/LogP	2.87
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.88 g/cm³
SMILES	O=Cc1cc(I)ccc1
STD InChIKey	RZODAQZAFOBFLS-UHFFFAOYAZ
Melting Points
56.00	Alfa Aesar
58.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

3-iodobenzoic acid C7H5IO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	187.43 °C	460.58 K
CSID	11563	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	248.0179	H bond donors	1	ACD/LogP	3.11
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.00 g/cm³
SMILES	O=C(O)c1cc(I)ccc1
STD InChIKey	KVBWBCRPWVKFQT-UHFFFAOYAV
Melting Points
187.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
187.00	Alfa Aesar
188.30	PHYSPROP

3-iodopropionic acid C3H5IO2^{3, 64}

mp °C	source
Compound Data
Melting point	81.75 °C	354.90 K
CSID	8524	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	199.9751	H bond donors	1	ACD/LogP	1.04
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	2.19 g/cm³
SMILES	ICCC(=O)O
STD InChIKey	KMRNTNDWADEIIX-UHFFFAOYAY
Melting Points
82.00	Alfa Aesar
81.50	PHYSPROP

3-iodotoluene C7H7I^{3, 64}

mp °C	source
Compound Data
Melting point	-27.10 °C	246.05 K
CSID	11765	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	218.0349	H bond donors	0	ACD/LogP	3.71
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.71 g/cm³
SMILES	Ic1cc(ccc1)C
STD InChIKey	VLCPISYURGTGLP-UHFFFAOYAK
Melting Points
-27.00	Alfa Aesar
-27.20	PHYSPROP

3-isopropyl-2,4-dimethylpentane C10H22^{4, 64}

mp °C	source
Compound Data
Melting point	-81.85 °C	191.30 K
CSID	452568	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	142.2817	H bond donors	0	ACD/LogP	5.33
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.73 g/cm³
SMILES	CC(C)C(C(C)C)C(C)C
STD InChIKey	YVYHOOYMDHZALB-UHFFFAOYAK
Melting Points
-82.00	American Petroleum Institute. Research Project 44; Selected ...
-81.70	PHYSPROP

3-methoxy-4-methylaniline C8H11NO^{3, 64}

mp °C	source
Compound Data
Melting point	57.25 °C	330.40 K
CSID	25942	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	137.179	H bond donors	2	ACD/LogP	1.29
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.04 g/cm³
SMILES	O(c1cc(ccc1C)N)C
STD InChIKey	ONADZNBSLRAJFW-UHFFFAOYAC
Melting Points
58.00	Alfa Aesar
56.50	PHYSPROP

3-methoxyacetophenone C9H10O2^{3, 19, 64}

mp °C	source
Compound Data
Melting point	-7.50 °C	265.65 K
CSID	21111758	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	150.1745	H bond donors	0	ACD/LogP	1.84
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.03 g/cm³
SMILES	COc1cc(ccc1)C(C)=O
STD InChIKey	BAYUSCHCCGXLAY-UHFFFAOYAB
Melting Points
-7.00	Alfa Aesar
-8.00	Chemical Book
Values not used in calculating the average melting point
95.50	PHYSPROP¹
1. clearly out of range JCB

3-methoxybenzamide C8H9NO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	133.33 °C	406.48 K
CSID	88942	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	151.1626	H bond donors	2	ACD/LogP	0.85
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.14 g/cm³
SMILES	O=C(c1cc(OC)ccc1)N
STD InChIKey	VKPLPDIMEREJJF-UHFFFAOYAC
Melting Points
133.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
133.00	Alfa Aesar
134.00	PHYSPROP

3-methoxybenzhydrazide C8H10N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	93.00 °C	366.15 K
CSID	72141	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	166.1772	H bond donors	3	ACD/LogP	0.38
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.18 g/cm³
SMILES	O=C(c1cc(OC)ccc1)NN
STD InChIKey	VMZSDAQEWPNOIB-UHFFFAOYAX
Melting Points
92.00	Alfa Aesar
94.00	PHYSPROP

3-methoxybenzoic acid C8H8O3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	105.33 °C	378.48 K
CSID	10977	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	152.1473	H bond donors	1	ACD/LogP	2.02
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	O=C(O)c1cc(OC)ccc1
STD InChIKey	XHQZJYCNDZAGLW-UHFFFAOYAD
Melting Points
103.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
106.00	Alfa Aesar
107.00	PHYSPROP

3-methoxycatechol C7H8O3^{3, 64}

mp °C	source
Compound Data
Melting point	42.40 °C	315.55 K
CSID	13033	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	140.1366	H bond donors	2	ACD/LogP	0.70
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.27 g/cm³
SMILES	O(c1cccc(O)c1O)C
STD InChIKey	LPYUENQFPVNPHY-UHFFFAOYAA
Melting Points
42.00	Alfa Aesar
42.80	PHYSPROP

3-methoxyphenylacetic acid C9H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	71.00 °C	344.15 K
CSID	14948	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	166.1739	H bond donors	1	ACD/LogP	1.42
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.18 g/cm³
SMILES	O=C(O)Cc1cc(OC)ccc1
STD InChIKey	LEGPZHPSIPPYIO-UHFFFAOYAY
Melting Points
70.00	Alfa Aesar
72.00	PHYSPROP

3-methyl-1-butanol C5H12O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-117.07 °C	156.08 K
CSID	29000	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	88.1482	H bond donors	1	ACD/LogP	1.22
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.81 g/cm³
SMILES	OCCC(C)C
STD InChIKey	PHTQWCKDNZKARW-UHFFFAOYAW
Melting Points
-117.00	Alfa Aesar
-117.00	Oxford University MSDS
-117.20	PHYSPROP

3-methyl-1-butene C5H10^{4, 64}

mp °C	source
Compound Data
Melting point	-168.25 °C	104.90 K
CSID	10765	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	70.1329	H bond donors	0	ACD/LogP	2.72
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.66 g/cm³
SMILES	C=C\C(C)C
STD InChIKey	YHQXBTXEYZIYOV-UHFFFAOYAS
Melting Points
-168.00	American Petroleum Institute. Research Project 44; Selected ...
-168.50	PHYSPROP

3-methyl-2-butanone C5H10O^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-92.37 °C	180.78 K
CSID	10777	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	86.1323	H bond donors	0	ACD/LogP	0.72
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.79 g/cm³
SMILES	O=C(C)C(C)C
STD InChIKey	SYBYTAAJFKOIEJ-UHFFFAOYAE
Melting Points
-92.00	Alfa Aesar
-92.00	American Petroleum Institute. Research Project 44; Selected ...
-93.10	PHYSPROP

3-methyl-2-nitrobenzoic acid C8H7NO4^{3, 61}

mp °C	source
Compound Data
Melting point	221.50 °C	494.65 K
CSID	20277	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	181.1455	H bond donors	1	ACD/LogP	1.81
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.39 g/cm³
SMILES	Cc1cccc(c1[N+](=O)[O-])C(=O)O
STD InChIKey	DGDAVTPQCQXLGU-UHFFFAOYAG
Melting Points
222.00	Alfa Aesar
221.00	Oxford University MSDS

3-methyl-2-phenylindole C15H13N^{48, 64}

mp °C	source
Compound Data
Melting point	91.25 °C	364.40 K
CSID	226885	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	207.2704	H bond donors	1	ACD/LogP	5.14
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.13 g/cm³
SMILES	c1cccc3c1c(c(c2ccccc2)n3)C
STD InChIKey	KYAXCYQVBBQQHB-UHFFFAOYAF
Melting Points
91.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
91.50	PHYSPROP

3-methyl-2-pyrazolin-5-one C4H6N2O^{3, 64}

mp °C	source
Compound Data
Melting point	221.50 °C	494.65 K
CSID	7632	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	98.1032	H bond donors	1	ACD/LogP	-1.08
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.33 g/cm³
SMILES	O=C1N/N=C(/C)C1
STD InChIKey	NHLAPJMCARJFOG-UHFFFAOYAZ
Melting Points
222.00	Alfa Aesar
221.00	PHYSPROP

3-methyl-2-pyridone C6H7NO^{3, 48, 64}

mp °C	source
Compound Data
Melting point	139.83 °C	412.98 K
CSID	63658	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	109.1259	H bond donors	1	ACD/LogP	0.01
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.05 g/cm³
SMILES	O=C1/C(=C\C=C/N1)C
STD InChIKey	MVKDNXIKAWKCCS-UHFFFAOYAH
Melting Points
140.00	Alfa Aesar
138.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
141.50	PHYSPROP

3-methyl-2,5-furandione C5H4O3^{3, 64}

mp °C	source
Compound Data
Melting point	7.75 °C	280.90 K
CSID	11517	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	112.0835	H bond donors	0	ACD/LogP	0.23
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.33 g/cm³
SMILES	O=C\1OC(=O)/C(=C/1)C
STD InChIKey	AYKYXWQEBUNJCN-UHFFFAOYAM
Melting Points
8.00	Alfa Aesar
7.50	PHYSPROP

3-methyl-3-ethylpentane C8H18^{4, 64}

mp °C	source
Compound Data
Melting point	-90.95 °C	182.20 K
CSID	13400	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	114.2285	H bond donors	0	ACD/LogP	4.64
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.71 g/cm³
SMILES	CC(CC)(CC)CC
STD InChIKey	GIEZWIDCIFCQPS-UHFFFAOYAZ
Melting Points
-91.00	American Petroleum Institute. Research Project 44; Selected ...
-90.90	PHYSPROP

3-methyl-3-pentanol C6H14O^{4, 64}

mp °C	source
Compound Data
Melting point	-23.80 °C	249.35 K
CSID	6248	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	102.1748	H bond donors	1	ACD/LogP	1.57
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.82 g/cm³
SMILES	OC(C)(CC)CC
STD InChIKey	FRDAATYAJDYRNW-UHFFFAOYAV
Melting Points
-24.00	American Petroleum Institute. Research Project 44; Selected ...
-23.60	PHYSPROP

3-methylbenzoic acid C8H8O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	109.92 °C	383.07 K
CSID	7140	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	136.1479	H bond donors	1	ACD/LogP	2.35
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.15 g/cm³
SMILES	O=C(O)c1cc(ccc1)C
STD InChIKey	GPSDUZXPYCFOSQ-UHFFFAOYAZ
Melting Points
110.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
109.00	Alfa Aesar
112.00	Oxford University MSDS
108.70	PHYSPROP

3-methylbiphenyl C13H12^{3, 4, 64}

mp °C	source
Compound Data
Melting point	4.83 °C	277.98 K
CSID	12045	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	168.2344	H bond donors	0	ACD/LogP	4.44
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.98 g/cm³
SMILES	c2c(c1cccc(c1)C)cccc2
STD InChIKey	NPDIDUXTRAITDE-UHFFFAOYAC
Melting Points
5.00	Alfa Aesar
5.00	American Petroleum Institute. Research Project 44; Selected ...
4.50	PHYSPROP

3-methylcatechol C7H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	66.50 °C	339.65 K
CSID	333	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	124.1372	H bond donors	2	ACD/LogP	1.34
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	Oc1c(cccc1O)C
STD InChIKey	PGSWEKYNAOWQDF-UHFFFAOYAB
Melting Points
65.00	Alfa Aesar
68.00	PHYSPROP

3-methylcholanthrene C21H16^{44, 61, 64}

mp °C	source
Compound Data
Melting point	179.67 °C	452.82 K
CSID	1611	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	268.3517	H bond donors	0	ACD/LogP	7.11
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.22 g/cm³
SMILES	c32cc1ccc(c5c1c(c2ccc4ccccc34)CC5)C
STD InChIKey	PPQNQXQZIWHJRB-UHFFFAOYAO
Melting Points
179.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
179.50	Oxford University MSDS
180.00	PHYSPROP

3-methylglutaric acid C6H10O4^{3, 64}

mp °C	source
Compound Data
Melting point	86.50 °C	359.65 K
CSID	11781	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	146.1412	H bond donors	2	ACD/LogP	-0.69
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.25 g/cm³
SMILES	O=C(O)CC(C)CC(=O)O
STD InChIKey	XJMMNTGIMDZPMU-UHFFFAOYAU
Melting Points
86.00	Alfa Aesar
87.00	PHYSPROP

3-methylindole C9H9N^{3, 61, 64}

mp °C	source
Compound Data
Melting point	96.17 °C	369.32 K
CSID	6480	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	131.1745	H bond donors	1	ACD/LogP	2.60
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.11 g/cm³
SMILES	c1cccc2c1c(cn2)C
STD InChIKey	ZFRKQXVRDFCRJG-UHFFFAOYAZ
Melting Points
96.00	Alfa Aesar
95.00	Oxford University MSDS
97.50	PHYSPROP

3-methylisoquinoline C10H9N^{48, 64}

mp °C	source
Compound Data
Melting point	65.50 °C	338.65 K
CSID	13668	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	143.1852	H bond donors	0	ACD/LogP	2.42
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.08 g/cm³
SMILES	n2c(cc1c(cccc1)c2)C
STD InChIKey	FVVXWRGARUACNW-UHFFFAOYAG
Melting Points
63.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
68.00	PHYSPROP

3-methylphenol C7H8O^{3, 31, 32, 61, 64}

mp °C	source
Compound Data
Melting point	11.52 °C	284.67 K
CSID	21105871	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	108.1378	H bond donors	1	ACD/LogP	2.04
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.04 g/cm³
SMILES	Cc1cccc(c1)O
STD InChIKey	RLSSMJSEOOYNOY-UHFFFAOYAJ
Melting Points
11.00	Alfa Aesar
12.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
11.80	DrugBank
11.00	Oxford University MSDS
11.80	PHYSPROP

3-methylquinoline C10H9N^{3, 64}

mp °C	source
Compound Data
Melting point	15.75 °C	288.90 K
CSID	11432	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	143.1852	H bond donors	0	ACD/LogP	2.54
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.08 g/cm³
SMILES	n1cc(cc2ccccc12)C
STD InChIKey	DTBDAFLSBDGPEA-UHFFFAOYAE
Melting Points
15.00	Alfa Aesar
16.50	PHYSPROP

3-methylsalicylic acid C8H8O3^{3, 64}

mp °C	source
Compound Data
Melting point	165.25 °C	438.40 K
CSID	6482	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	152.1473	H bond donors	2	ACD/LogP	2.52
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.30 g/cm³
SMILES	O=C(O)c1cccc(c1O)C
STD InChIKey	WHSXTWFYRGOBGO-UHFFFAOYAV
Melting Points
165.00	Alfa Aesar
165.50	PHYSPROP

3-methylstyrene C9H10^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-84.77 °C	188.38 K
CSID	7248	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	118.1757	H bond donors	0	ACD/LogP	3.16
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.90 g/cm³
SMILES	C=C\c1cc(ccc1)C
STD InChIKey	JZHGRUMIRATHIU-UHFFFAOYAW
Melting Points
-82.00	Alfa Aesar
-86.00	American Petroleum Institute. Research Project 44; Selected ...
-86.30	PHYSPROP

3-nitro-anisole C7H7NO3^{2, 64}

mp °C	source
Compound Data
Melting point	38.25 °C	311.40 K
CSID	21170967	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	153.1354	H bond donors	0	ACD/LogP	2.17
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.22 g/cm³
SMILES	COc1cccc(c1)[N+]([O-])=O
STD InChIKey	WGYFINWERLNPHR-UHFFFAOYAD
Melting Points
38.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
38.50	PHYSPROP

3-nitroacetanilide C8H8N2O3^{3, 64}

mp °C	source
Compound Data
Melting point	153.50 °C	426.65 K
CSID	28947	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	180.1607	H bond donors	1	ACD/LogP	1.47
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.34 g/cm³
SMILES	O=C(Nc1cccc(c1)[N+]([O-])=O)C
STD InChIKey	KFTYNYHJHKCRKU-UHFFFAOYAG
Melting Points
152.00	Alfa Aesar
155.00	PHYSPROP

3-nitroacetophenone C8H7NO3^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	79.50 °C	352.65 K
CSID	21106145	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	165.1461	H bond donors	0	ACD/LogP	1.49
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.24 g/cm³
SMILES	O=[N+]([O-])c1cc(ccc1)C(C)=O
STD InChIKey	ARKIFHPFTHVKDT-UHFFFAOYAH
Melting Points
78.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
78.00	Alfa Aesar
81.00	Oxford University MSDS
81.00	PHYSPROP

3-nitroaniline C6H6N2O2^{2, 3, 64, 72}

mp °C	source
Compound Data
Melting point	113.38 °C	386.52 K
CSID	7145	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	138.124	H bond donors	2	ACD/LogP	1.37
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.33 g/cm³
SMILES	O=[N+]([O-])c1cccc(N)c1
STD InChIKey	XJCVRTZCHMZPBD-UHFFFAOYAY
Melting Points
114.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
113.00	Alfa Aesar
114.00	PHYSPROP
112.50	Sigma-Aldrich

3-nitrobenzaldehyde C7H5NO3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	58.50 °C	331.65 K
CSID	7169	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	151.1195	H bond donors	0	ACD/LogP	1.75
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.34 g/cm³
SMILES	O=[N+]([O-])c1cc(C=O)ccc1
STD InChIKey	ZETIVVHRRQLWFW-UHFFFAOYAC
Melting Points
59.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
58.00	Alfa Aesar
58.50	PHYSPROP

3-nitrobenzamide C7H6N2O3^{3, 7, 64}

mp °C	source
Compound Data
Melting point	142.57 °C	415.72 K
CSID	11202219	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	166.1341	H bond donors	2	ACD/LogP	0.75
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.43 g/cm³
SMILES	O=N(=O)c1cc(ccc1)C(=N)O
STD InChIKey	KWAYEPXDGHYGRW-UHFFFAOYAE
Melting Points
142.00	Alfa Aesar
143.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
142.70	PHYSPROP

3-nitrobenzenesulfonyl chloride C6H4ClNO4S^{3, 47}

mp °C	source
Compound Data
Melting point	60.92 °C	334.07 K
CSID	8163	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	221.6183	H bond donors	0	ACD/LogP	2.21
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.61 g/cm³
SMILES	O=S(Cl)(=O)c1cc([N+]([O-])=O)ccc1
STD InChIKey	MWWNNNAOGWPTQY-UHFFFAOYAO
Melting Points
61.00	Alfa Aesar
60.85	IUCr

3-nitrobenzoic acid C7H5NO4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	141.75 °C	414.90 K
CSID	8183	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	167.1189	H bond donors	1	ACD/LogP	1.82
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.47 g/cm³
SMILES	O=[N+]([O-])c1cc(C(=O)O)ccc1
STD InChIKey	AFPHTEQTJZKQAQ-UHFFFAOYAS
Melting Points
142.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
142.00	Alfa Aesar
142.00	Oxford University MSDS
141.00	PHYSPROP

3-nitrobenzonitrile C7H4N2O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	116.33 °C	389.48 K
CSID	11582	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	148.1189	H bond donors	0	ACD/LogP	1.17
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.31 g/cm³
SMILES	N#Cc1cccc([N+]([O-])=O)c1
STD InChIKey	RUSAWEHOGCWOPG-UHFFFAOYAS
Melting Points
117.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
116.00	Alfa Aesar
116.00	PHYSPROP

3-nitrobenzotrifluoride C7H4F3NO2^{3, 64}

mp °C	source
Compound Data
Melting point	-3.70 °C	269.45 K
CSID	7108	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	191.1074	H bond donors	0	ACD/LogP	2.62
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.42 g/cm³
SMILES	FC(F)(F)c1cccc([N+]([O-])=O)c1
STD InChIKey	WHNAMGUAXHGCHH-UHFFFAOYAT
Melting Points
-5.00	Alfa Aesar
-2.40	PHYSPROP

3-nitrobenzoyl chloride C7H4ClNO3^{3, 64}

mp °C	source
Compound Data
Melting point	34.50 °C	307.65 K
CSID	8181	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	185.5646	H bond donors	0	ACD/LogP	2.12
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.45 g/cm³
SMILES	O=[N+]([O-])c1cc(C(Cl)=O)ccc1
STD InChIKey	NXTNASSYJUXJDV-UHFFFAOYAW
Melting Points
33.00	Alfa Aesar
36.00	PHYSPROP

3-nitrobenzyl alcohol C7H7NO3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	31.17 °C	304.32 K
CSID	62479	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	153.1354	H bond donors	1	ACD/LogP	0.77
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.33 g/cm³
SMILES	[O-][N+](=O)c1cccc(c1)CO
STD InChIKey	CWNPOQFCIIFQDM-UHFFFAOYAE
Melting Points
32.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
31.00	Alfa Aesar
30.50	PHYSPROP

3-nitrobenzyl alcohol C7H5NO5^{3, 64}

mp °C	source
Compound Data
Melting point	232.00 °C	505.15 K
CSID	62477	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	183.1183	H bond donors	2	ACD/LogP	1.99
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.63 g/cm³
SMILES	O=[N+]([O-])c1ccc(cc1O)C(=O)O
STD InChIKey	XLDLRRGZWIEEHT-UHFFFAOYAO
Melting Points
234.00	Alfa Aesar
230.00	PHYSPROP

3-nitrobenzyl bromide C7H6BrNO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	58.77 °C	331.92 K
CSID	69973	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	216.032	H bond donors	0	ACD/LogP	2.65
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.65 g/cm³
SMILES	BrCc1cccc([N+]([O-])=O)c1
STD InChIKey	LNWXALCHPJANMJ-UHFFFAOYAO
Melting Points
59.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
58.00	Alfa Aesar
59.30	PHYSPROP

3-nitrobenzyl chloride C7H6ClNO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	46.00 °C	319.15 K
CSID	11581	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	171.581	H bond donors	0	ACD/LogP	2.22
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.33 g/cm³
SMILES	ClCc1cccc([N+]([O-])=O)c1
STD InChIKey	APGGSERFJKEWFG-UHFFFAOYAI
Melting Points
47.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
45.00	Alfa Aesar
46.00	PHYSPROP

3-nitrobiphenyl C12H9NO2^{3, 7, 64}

mp °C	source
Compound Data
Melting point	61.00 °C	334.15 K
CSID	15596	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	199.2054	H bond donors	0	ACD/LogP	3.51
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.20 g/cm³
SMILES	[O-][N+](=O)c2cccc(c1ccccc1)c2
STD InChIKey	FYRPEHRWMVMHQM-UHFFFAOYAM
Melting Points
59.00	Alfa Aesar
62.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
62.00	PHYSPROP

3-nitrophenol C6H5NO3^{2, 3, 61, 64, 72, 72}

mp °C	source
Compound Data
Melting point	96.47 °C	369.62 K
CSID	10664	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	139.1088	H bond donors	1	ACD/LogP	1.93
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.40 g/cm³
SMILES	O=[N+]([O-])c1cccc(O)c1
STD InChIKey	RTZZCYNQPHTPPL-UHFFFAOYAM
Melting Points
98.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
96.00	Alfa Aesar
97.00	Oxford University MSDS
96.80	PHYSPROP
94.00	Sigma-Aldrich
97.00	Sigma-Aldrich

3-nitrophenyl isocyanate C7H4N2O3^{3, 64}

mp °C	source
Compound Data
Melting point	51.50 °C	324.65 K
CSID	69290	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	164.1183	H bond donors	0	ACD/LogP	2.49
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.32 g/cm³
SMILES	O=C=N\c1cccc(c1)[N+]([O-])=O
STD InChIKey	GFFGYTMCNVMFAJ-UHFFFAOYAM
Melting Points
52.00	Alfa Aesar
51.00	PHYSPROP

3-nitrophenylacetic acid C8H7NO4^{3, 7, 64}

mp °C	source
Compound Data
Melting point	118.83 °C	391.98 K
CSID	15089	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	181.1455	H bond donors	1	ACD/LogP	1.24
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.41 g/cm³
SMILES	O=C(O)Cc1cccc(c1)[N+]([O-])=O
STD InChIKey	WUKHOVCMWXMOOA-UHFFFAOYAO
Melting Points
119.00	Alfa Aesar
119.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
118.50	PHYSPROP

3-nitrophthalic acid C8H5NO6^{48, 61}

mp °C	source
Compound Data
Melting point	211.00 °C	484.15 K
CSID	62265	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	211.1284	H bond donors	2	ACD/LogP	0.67
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.67 g/cm³
SMILES	O=[N+]([O-])c1cccc(c1C(=O)O)C(=O)O
STD InChIKey	KFIRODWJCYBBHY-UHFFFAOYAC
Melting Points
212.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
210.00	Oxford University MSDS

3-nitrophthalimide C8H4N2O4^{3, 64}

mp °C	source
Compound Data
Melting point	216.50 °C	489.65 K
CSID	11286	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	192.1284	H bond donors	1	ACD/LogP	0.88
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.61 g/cm³
SMILES	[O-][N+](=O)c1cccc2c1C(=O)NC2=O
STD InChIKey	BONIIQYTWOPUQI-UHFFFAOYAD
Melting Points
219.00	Alfa Aesar
214.00	PHYSPROP

3-nitropropanoic acid C3H5NO4^{61, 64}

mp °C	source
Compound Data
Melting point	63.00 °C	336.15 K
CSID	1615	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	119.0761	H bond donors	1	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.39 g/cm³
SMILES	C(C[N+](=O)[O-])C(=O)O
STD InChIKey	WBLZUCOIBUDNBV-UHFFFAOYAZ
Melting Points
64.00	Oxford University MSDS
62.00	PHYSPROP

3-octyne C8H14^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-103.97 °C	169.18 K
CSID	76541	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	110.1968	H bond donors	0	ACD/LogP	3.58
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.77 g/cm³
SMILES	C(#CCCCC)CC
STD InChIKey	UDEISTCPVNLKRJ-UHFFFAOYAT
Melting Points
-104.00	Alfa Aesar
-104.00	American Petroleum Institute. Research Project 44; Selected ...
-103.90	PHYSPROP

3-pentanethiol C5H12S^{4, 64}

mp °C	source
Compound Data
Melting point	-110.90 °C	162.25 K
CSID	62433	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	104.2138	H bond donors	0	ACD/LogP	2.66
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.83 g/cm³
SMILES	SC(CC)CC
STD InChIKey	WICKAMSPKJXSGN-UHFFFAOYAR
Melting Points
-111.00	American Petroleum Institute. Research Project 44; Selected ...
-110.80	PHYSPROP

3-pentanone C5H10O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-39.25 °C	233.90 K
CSID	7016	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	86.1323	H bond donors	0	ACD/LogP	0.91
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.80 g/cm³
SMILES	O=C(CC)CC
STD InChIKey	FDPIMTJIUBPUKL-UHFFFAOYAJ
Melting Points
-39.00	Alfa Aesar
-39.00	American Petroleum Institute. Research Project 44; Selected ...
-40.00	Oxford University MSDS
-39.00	PHYSPROP

3-phenoxyaniline C12H11NO^{3, 64}

mp °C	source
Compound Data
Melting point	36.50 °C	309.65 K
CSID	21170956	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	185.2218	H bond donors	2	ACD/LogP	2.63
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.14 g/cm³
SMILES	Nc2cccc(Oc1ccccc1)c2
STD InChIKey	UCSYVYFGMFODMY-UHFFFAOYAB
Melting Points
36.00	Alfa Aesar
37.00	PHYSPROP

3-phenoxybenzoic acid C13H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	148.75 °C	421.90 K
CSID	18409	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	214.2167	H bond donors	1	ACD/LogP	3.91
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.24 g/cm³
SMILES	O=C(O)c2cc(Oc1ccccc1)ccc2
STD InChIKey	NXTDJHZGHOFSQG-UHFFFAOYAC
Melting Points
148.00	Alfa Aesar
149.50	PHYSPROP

3-phenoxybenzyl alcohol C13H12O2^{3, 61}

mp °C	source
Compound Data
Melting point	8.00 °C	281.15 K
CSID	24499	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	200.2332	H bond donors	1	ACD/LogP	3.03
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.15 g/cm³
SMILES	O(c1ccccc1)c2cc(ccc2)CO
STD InChIKey	KGANAERDZBAECK-UHFFFAOYAU
Melting Points
6.00	Alfa Aesar
10.00	Oxford University MSDS

3-phenoxypropionic acid C9H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	97.75 °C	370.90 K
CSID	73626	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	166.1739	H bond donors	1	ACD/LogP	1.63
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.18 g/cm³
SMILES	O=C(O)CCOc1ccccc1
STD InChIKey	BUSOTUQRURCMCM-UHFFFAOYAR
Melting Points
98.00	Alfa Aesar
97.50	PHYSPROP

3-phenylpropionyl chloride C9H9ClO^{3, 64}

mp °C	source
Compound Data
Melting point	-4.50 °C	268.65 K
CSID	58333	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	168.6202	H bond donors	0	ACD/LogP	2.65
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.15 g/cm³
SMILES	ClC(=O)CCc1ccccc1
STD InChIKey	MFEILWXBDBCWKF-UHFFFAOYAM
Melting Points
-7.00	Alfa Aesar
-2.00	PHYSPROP

3-picoline C6H7N^{3, 32, 64}

mp °C	source
Compound Data
Melting point	-18.07 °C	255.08 K
CSID	21106520	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	93.1265	H bond donors	0	ACD/LogP	1.34
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.94 g/cm³
SMILES	Cc1cccnc1
STD InChIKey	ITQTTZVARXURQS-UHFFFAOYAH
Melting Points
-18.00	Alfa Aesar
-18.10	DrugBank
-18.10	PHYSPROP

3-picoline n-oxide C6H7NO^{3, 64}

mp °C	source
Compound Data
Melting point	38.50 °C	311.65 K
CSID	13258	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	109.1259	H bond donors	0	ACD/LogP	-0.74
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.01 g/cm³
SMILES	[O-][n+]1cccc(c1)C
STD InChIKey	DMGGLIWGZFZLIY-UHFFFAOYAT
Melting Points
38.00	Alfa Aesar
39.00	PHYSPROP

3-piperidinemethanol C6H13NO^{3, 64}

mp °C	source
Compound Data
Melting point	60.50 °C	333.65 K
CSID	96573	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	115.1735	H bond donors	2	ACD/LogP	-0.28
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.95 g/cm³
SMILES	OCC1CCCNC1
STD InChIKey	VUNPWIPIOOMCPT-UHFFFAOYAZ
Melting Points
60.00	Alfa Aesar
61.00	PHYSPROP

3-pyridylmethylamine C6H8N2^{3, 64}

mp °C	source
Compound Data
Melting point	-21.05 °C	252.10 K
CSID	28777	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	108.1411	H bond donors	2	ACD/LogP	-0.40
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.05 g/cm³
SMILES	n1cccc(c1)CN
STD InChIKey	HDOUGSFASVGDCS-UHFFFAOYAI
Melting Points
-21.00	Alfa Aesar
-21.10	PHYSPROP

3-t-butylphenol C10H14O^{3, 31, 64}

mp °C	source
Compound Data
Melting point	42.77 °C	315.92 K
CSID	10966	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	150.2176	H bond donors	1	ACD/LogP	3.17
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.97 g/cm³
SMILES	Oc1cc(ccc1)C(C)(C)C
STD InChIKey	CYEKUDPFXBLGHH-UHFFFAOYAF
Melting Points
45.00	Alfa Aesar
41.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
42.30	PHYSPROP

3-t-butyltoluene C11H16^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-41.13 °C	232.02 K
CSID	31082	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	148.2447	H bond donors	0	ACD/LogP	4.37
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.86 g/cm³
SMILES	c1ccc(cc1C(C)(C)C)C
STD InChIKey	JTIAYWZZZOZUTK-UHFFFAOYAW
Melting Points
-41.00	Alfa Aesar
-41.00	American Petroleum Institute. Research Project 44; Selected ...
-41.40	PHYSPROP

3-thiaheptane C6H14S^{4, 64}

mp °C	source
Compound Data
Melting point	-95.05 °C	178.10 K
CSID	12011	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	118.2404	H bond donors	0	ACD/LogP	3.01
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.83 g/cm³
SMILES	S(CC)CCCC
STD InChIKey	XJIRSLHMKBUGMR-UHFFFAOYAK
Melting Points
-95.00	American Petroleum Institute. Research Project 44; Selected ...
-95.10	PHYSPROP

3-undecanone C11H22O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	11.33 °C	284.48 K
CSID	67735	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	170.2918	H bond donors	0	ACD/LogP	4.09
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	0.82 g/cm³
SMILES	O=C(CCCCCCCC)CC
STD InChIKey	YNMZZHPSYMOGCI-UHFFFAOYAM
Melting Points
13.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
9.00	Alfa Aesar
12.00	PHYSPROP

3-vinylbenzoic acid C9H8O2^{3, 7}

mp °C	source
Compound Data
Melting point	95.50 °C	368.65 K
CSID	3637837	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	148.1586	H bond donors	1	ACD/LogP	2.38
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.16 g/cm³
SMILES	O=C(O)c1cccc(\C=C)c1
STD InChIKey	VWXZFDWVWMQRQR-UHFFFAOYAJ
Melting Points
95.00	Alfa Aesar
96.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

3,3-diethylpentane C9H20^{4, 64}

mp °C	source
Compound Data
Melting point	-33.05 °C	240.10 K
CSID	13402	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	128.2551	H bond donors	0	ACD/LogP	5.17
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.72 g/cm³
SMILES	CCC(CC)(CC)CC
STD InChIKey	BGXXXYLRPIRDHJ-UHFFFAOYAE
Melting Points
-33.00	American Petroleum Institute. Research Project 44; Selected ...
-33.10	PHYSPROP

3,3-dimethyl-1-butene C6H12^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-115.07 °C	158.08 K
CSID	10737	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	84.1595	H bond donors	0	ACD/LogP	3.07
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.69 g/cm³
SMILES	C=C\C(C)(C)C
STD InChIKey	PKXHXOTZMFCXSH-UHFFFAOYAA
Melting Points
-115.00	Alfa Aesar
-115.00	American Petroleum Institute. Research Project 44; Selected ...
-115.20	PHYSPROP

3,3-dimethyl-1-pentene C7H14^{4, 64}

mp °C	source
Compound Data
Melting point	-134.15 °C	139.00 K
CSID	17801	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	98.1861	H bond donors	0	ACD/LogP	3.60
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.70 g/cm³
SMILES	C=C\C(C)(C)CC
STD InChIKey	TXBZITDWMURSEF-UHFFFAOYAV
Melting Points
-134.00	American Petroleum Institute. Research Project 44; Selected ...
-134.30	PHYSPROP

3,3-dimethylbutyric acid C6H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	6.25 °C	279.40 K
CSID	13438	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	116.1583	H bond donors	1	ACD/LogP	1.47
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.95 g/cm³
SMILES	O=C(O)CC(C)(C)C
STD InChIKey	MLMQPDHYNJCQAO-UHFFFAOYAR
Melting Points
6.00	Alfa Aesar
6.50	PHYSPROP

3,3-dimethylglutaric acid C7H12O4^{3, 64}

mp °C	source
Compound Data
Melting point	102.25 °C	375.40 K
CSID	19739	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	160.1678	H bond donors	2	ACD/LogP	-0.34
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.20 g/cm³
SMILES	O=C(O)CC(C)(CC(=O)O)C
STD InChIKey	DUHQIGLHYXLKAE-UHFFFAOYAV
Melting Points
101.00	Alfa Aesar
103.50	PHYSPROP

3,3-dimethylhexane C8H18^{4, 64}

mp °C	source
Compound Data
Melting point	-126.05 °C	147.10 K
CSID	10759	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	114.2285	H bond donors	0	ACD/LogP	4.64
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.71 g/cm³
SMILES	CC(C)(CC)CCC
STD InChIKey	KUMXLFIBWFCMOJ-UHFFFAOYAZ
Melting Points
-126.00	American Petroleum Institute. Research Project 44; Selected ...
-126.10	PHYSPROP

3,3-dimethylpentane C7H16^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-134.63 °C	138.52 K
CSID	10755	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	100.2019	H bond donors	0	ACD/LogP	4.11
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.69 g/cm³
SMILES	CC(C)(CC)CC
STD InChIKey	AEXMKKGTQYQZCS-UHFFFAOYAS
Melting Points
-135.00	Alfa Aesar
-134.00	American Petroleum Institute. Research Project 44; Selected ...
-134.90	PHYSPROP

3,3'-dimethoxybiphenyl-4,4'-diamine C14H16N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	136.50 °C	409.65 K
CSID	8104	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	244.289	H bond donors	4	ACD/LogP	1.57
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.18 g/cm³
SMILES	O(c1cc(ccc1N)c2ccc(N)c(OC)c2)C
STD InChIKey	JRBJSXQPQWSCCF-UHFFFAOYAM
Melting Points
136.00	Alfa Aesar
137.00	PHYSPROP

3,3'-dimethyl-4,4'-biphenyldiamine C14H16N2^{3, 64}

mp °C	source
Compound Data
Melting point	130.75 °C	403.90 K
CSID	8106	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	212.2902	H bond donors	4	ACD/LogP	2.48
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.11 g/cm³
SMILES	c2(c1ccc(N)c(c1)C)ccc(N)c(c2)C
STD InChIKey	NUIURNJTPRWVAP-UHFFFAOYAK
Melting Points
130.00	Alfa Aesar
131.50	PHYSPROP

3,3'-dimethylbiphenyl C14H14^{4, 64}

mp °C	source
Compound Data
Melting point	8.00 °C	281.15 K
CSID	11437	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	182.261	H bond donors	0	ACD/LogP	4.90
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.97 g/cm³
SMILES	c2c(c1cccc(c1)C)cccc2C
STD InChIKey	GVEDOIATHPCYGS-UHFFFAOYAW
Melting Points
7.00	American Petroleum Institute. Research Project 44; Selected ...
9.00	PHYSPROP

3,4-diaminopyridine C5H7N3^{3, 64, 64, 72}

mp °C	source
Compound Data
Melting point	218.50 °C	491.65 K
CSID	5705	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	109.1292	H bond donors	4	ACD/LogP	-0.09
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.25 g/cm³
SMILES	c1cncc(c1N)N
STD InChIKey	OYTKINVCDFNREN-UHFFFAOYAR
Melting Points
219.00	Alfa Aesar
220.00	PHYSPROP
216.50	Sigma-Aldrich
Values not used in calculating the average melting point
120.80	PHYSPROP¹
1. clearly out of range JCB

3,4-dibromothiophene C4H2Br2S^{3, 64}

mp °C	source
Compound Data
Melting point	4.75 °C	277.90 K
CSID	17428	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	241.9317	H bond donors	0	ACD/LogP	3.21
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	2.17 g/cm³
SMILES	Brc1cscc1Br
STD InChIKey	VGKLVWTVCUDISO-UHFFFAOYAN
Melting Points
5.00	Alfa Aesar
4.50	PHYSPROP

3,4-dichloroacetophenone C8H6Cl2O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	74.33 °C	347.48 K
CSID	68350	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	189.0386	H bond donors	0	ACD/LogP	3.06
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.30 g/cm³
SMILES	CC(=O)c1ccc(c(c1)Cl)Cl
STD InChIKey	WBPAOUHWPONFEQ-UHFFFAOYAT
Melting Points
73.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
74.00	Alfa Aesar
76.00	PHYSPROP

3,4-dichlorobenzaldehyde C7H4Cl2O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	43.67 °C	316.82 K
CSID	21106577	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	175.0121	H bond donors	0	ACD/LogP	2.70
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	Clc1ccc(C=O)cc1Cl
STD InChIKey	ZWUSBSHBFFPRNE-UHFFFAOYAS
Melting Points
44.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
43.00	Alfa Aesar
44.00	PHYSPROP

3,4-dichlorobenzoic acid C7H4Cl2O2^{2, 3}

mp °C	source
Compound Data
Melting point	207.50 °C	480.65 K
CSID	5612	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	191.0115	H bond donors	1	ACD/LogP	3.53
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.52 g/cm³
SMILES	Clc1ccc(C(=O)O)cc1Cl
STD InChIKey	VPHHJAOJUJHJKD-UHFFFAOYAX
Melting Points
208.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
207.00	Alfa Aesar

3,4-dichlorobenzotrifluoride C7H3Cl2F3^{3, 64}

mp °C	source
Compound Data
Melting point	-12.25 °C	260.90 K
CSID	9109	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	214.9999	H bond donors	0	ACD/LogP	4.12
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.46 g/cm³
SMILES	Clc1ccc(cc1Cl)C(F)(F)F
STD InChIKey	XILPLWOGHPSJBK-UHFFFAOYAR
Melting Points
-12.00	Alfa Aesar
-12.50	PHYSPROP

3,4-dichlorobenzyl alcohol C7H6Cl2O^{3, 64}

mp °C	source
Compound Data
Melting point	37.00 °C	310.15 K
CSID	14956	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	177.0279	H bond donors	1	ACD/LogP	2.10
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.39 g/cm³
SMILES	Clc1ccc(cc1Cl)CO
STD InChIKey	FVJIUQSKXOYFKG-UHFFFAOYAY
Melting Points
38.00	Alfa Aesar
36.00	PHYSPROP

3,4-dichlorophenol C6H4Cl2O^{2, 3, 28, 61, 64, 72}

mp °C	source
Compound Data
Melting point	67.00 °C	340.15 K
CSID	6988	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	163.0014	H bond donors	1	ACD/LogP	3.22
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.46 g/cm³
SMILES	Clc1ccc(O)cc1Cl
STD InChIKey	WDNBURPWRNALGP-UHFFFAOYAE
Melting Points
67.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
66.00	Alfa Aesar
68.00	CRC Handbook of Chemistry and Physics
67.00	Oxford University MSDS
68.00	PHYSPROP
66.00	Sigma-Aldrich

3,4-dichlorophenyl isocyanate C7H3Cl2NO^{3, 64}

mp °C	source
Compound Data
Melting point	42.50 °C	315.65 K
CSID	7325	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	188.0108	H bond donors	0	ACD/LogP	4.01
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.37 g/cm³
SMILES	Clc1ccc(/N=C=O)cc1Cl
STD InChIKey	MFUVCHZWGSJKEQ-UHFFFAOYAC
Melting Points
42.00	Alfa Aesar
43.00	PHYSPROP

3,4-dichlorotoluene C7H6Cl2^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-15.07 °C	258.08 K
CSID	21106517	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	161.0285	H bond donors	0	ACD/LogP	3.74
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.24 g/cm³
SMILES	Cc1cc(Cl)c(Cl)cc1
STD InChIKey	WYUIWKFIFOJVKW-UHFFFAOYAF
Melting Points
-15.00	Alfa Aesar
-15.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-15.20	PHYSPROP

3,4-dihydroxybenzaldehyde C7H6O3^{2, 3, 61}

mp °C	source
Compound Data
Melting point	154.00 °C	427.15 K
CSID	8438	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	138.1207	H bond donors	2	ACD/LogP	1.14
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.41 g/cm³
SMILES	O=Cc1cc(O)c(O)cc1
STD InChIKey	IBGBGRVKPALMCQ-UHFFFAOYAN
Melting Points
153.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
155.00	Alfa Aesar
154.00	Oxford University MSDS

3,4-dihydroxyphenylacetic acid C8H8O4^{3, 32, 64}

mp °C	source
Compound Data
Melting point	128.67 °C	401.82 K
CSID	532	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	168.1467	H bond donors	3	ACD/LogP	0.17
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.48 g/cm³
SMILES	O=C(O)Cc1cc(O)c(O)cc1
STD InChIKey	CFFZDZCDUFSOFZ-UHFFFAOYAU
Melting Points
129.00	Alfa Aesar
128.50	DrugBank
128.50	PHYSPROP

3,4-dimethoxyacetophenone C10H12O3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	50.33 °C	323.48 K
CSID	21168556	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	180.2005	H bond donors	0	ACD/LogP	1.82
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.07 g/cm³
SMILES	COc1cc(ccc1OC)C(C)=O
STD InChIKey	IQZLUWLMQNGTIW-UHFFFAOYAO
Melting Points
51.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
49.00	Alfa Aesar
51.00	PHYSPROP

3,4-dimethoxybenzoic acid C9H10O4^{3, 61, 64, 64}

mp °C	source
Compound Data
Melting point	180.50 °C	453.65 K
CSID	6854	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	182.1733	H bond donors	1	ACD/LogP	1.39
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.22 g/cm³
SMILES	COc1ccc(cc1OC)C(=O)O
STD InChIKey	DAUAQNGYDSHRET-UHFFFAOYAJ
Melting Points
181.00	Alfa Aesar
180.00	Oxford University MSDS
181.00	PHYSPROP
180.00	PHYSPROP

3,4-dimethoxyphenol C8H10O3^{2, 3}

mp °C	source
Compound Data
Melting point	82.00 °C	355.15 K
CSID	15420	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	154.1632	H bond donors	1	ACD/LogP	1.25
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.13 g/cm³
SMILES	O(c1ccc(O)cc1OC)C
STD InChIKey	SMFFZOQLHYIRDA-UHFFFAOYAA
Melting Points
83.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
81.00	Alfa Aesar

3,4-dimethoxyphenylacetic acid C10H12O4^{3, 61}

mp °C	source
Compound Data
Melting point	97.50 °C	370.65 K
CSID	6872	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	196.1999	H bond donors	1	ACD/LogP	1.24
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.19 g/cm³
SMILES	O=C(O)Cc1cc(OC)c(OC)cc1
STD InChIKey	WUAXWQRULBZETB-UHFFFAOYAW
Melting Points
97.00	Alfa Aesar
98.00	Oxford University MSDS

3,4-dimethoxyphenylacetonitrile C10H11NO2^{3, 64}

mp °C	source
Compound Data
Melting point	63.38 °C	336.52 K
CSID	60093	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	177.1998	H bond donors	0	ACD/LogP	1.19
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.08 g/cm³
SMILES	N#CCc1cc(OC)c(OC)cc1
STD InChIKey	ASLSUMISAQDOOB-UHFFFAOYAS
Melting Points
64.00	Alfa Aesar
62.75	PHYSPROP

3,4-dimethylaniline C8H11N^{2, 3, 64}

mp °C	source
Compound Data
Melting point	50.67 °C	323.82 K
CSID	13860491	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	121.1796	H bond donors	2	ACD/LogP	1.86
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.97 g/cm³
SMILES	Cc1cc(N)ccc1C
STD InChIKey	DOLQYFPDPKPQSS-UHFFFAOYAG
Melting Points
51.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
50.00	Alfa Aesar
51.00	PHYSPROP

3,4-dimethylbenzoic acid C9H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	165.50 °C	438.65 K
CSID	11576	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	150.1745	H bond donors	1	ACD/LogP	2.81
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.12 g/cm³
SMILES	O=C(O)c1cc(c(cc1)C)C
STD InChIKey	OPVAJFQBSDUNQA-UHFFFAOYAK
Melting Points
166.00	Alfa Aesar
165.00	PHYSPROP

3,4-dimethylbenzophenone C15H14O^{3, 64}

mp °C	source
Compound Data
Melting point	46.75 °C	319.90 K
CSID	68247	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	210.2711	H bond donors	0	ACD/LogP	4.10
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.05 g/cm³
SMILES	O=C(c1cc(c(cc1)C)C)c2ccccc2
STD InChIKey	JENOLWCGNVWTJN-UHFFFAOYAX
Melting Points
46.00	Alfa Aesar
47.50	PHYSPROP

3,4-dinitrobenzoic acid C7H4N2O6^{3, 64}

mp °C	source
Compound Data
Melting point	165.50 °C	438.65 K
CSID	10259	H bond acceptors	8	Rule of 5 violations	0
Molecular weight	212.1165	H bond donors	1	ACD/LogP	1.98
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.69 g/cm³
SMILES	O=[N+]([O-])c1cc(ccc1[N+]([O-])=O)C(=O)O
STD InChIKey	OMVRRHJJQILIJX-UHFFFAOYAQ
Melting Points
165.00	Alfa Aesar
166.00	PHYSPROP

3,4-dinitrotoluene C7H6N2O4^{2, 3, 64}

mp °C	source
Compound Data
Melting point	56.77 °C	329.92 K
CSID	11390	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	182.1335	H bond donors	0	ACD/LogP	2.30
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.41 g/cm³
SMILES	O=[N+]([O-])c1c(ccc(c1)C)[N+]([O-])=O
STD InChIKey	INYDMNPNDHRJQJ-UHFFFAOYAV
Melting Points
56.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
56.00	Alfa Aesar
58.30	PHYSPROP

3,4,5-trimethoxybenzoic acid C10H12O5^{3, 48, 64}

mp °C	source
Compound Data
Melting point	171.43 °C	444.58 K
CSID	8054	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	212.1993	H bond donors	1	ACD/LogP	1.90
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.22 g/cm³
SMILES	O=C(O)c1cc(OC)c(OC)c(OC)c1
STD InChIKey	SJSOFNCYXJUNBT-UHFFFAOYAD
Melting Points
170.00	Alfa Aesar
172.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
172.30	PHYSPROP

3,4,5-trimethoxybenzonitrile C10H11NO3^{3, 48, 64}

mp °C	source
Compound Data
Melting point	93.60 °C	366.75 K
CSID	15105	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	193.1992	H bond donors	0	ACD/LogP	1.15
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.15 g/cm³
SMILES	N#Cc1cc(OC)c(OC)c(OC)c1
STD InChIKey	OSBQUSPVORCDCU-UHFFFAOYAQ
Melting Points
93.00	Alfa Aesar
94.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
93.80	PHYSPROP

3,5-di-t-butyl-1,2-benzoquinone C14H20O2^{3, 61}

mp °C	source
Compound Data
Melting point	114.25 °C	387.40 K
CSID	69366	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	220.3074	H bond donors	0	ACD/LogP	3.04
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.03 g/cm³
SMILES	O=C1/C(=C\C(=C/C1=O)C(C)(C)C)C(C)(C)C
STD InChIKey	NOUZOVBGCDDMSX-UHFFFAOYAY
Melting Points
115.00	Alfa Aesar
113.50	Oxford University MSDS

3,5-di-t-butyl-4-hydroxybenzaldehyde C15H22O2^{3, 64}

mp °C	source
Compound Data
Melting point	187.00 °C	460.15 K
CSID	65974	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	234.334	H bond donors	1	ACD/LogP	4.77
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.01 g/cm³
SMILES	O=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
STD InChIKey	DOZRDZLFLOODMB-UHFFFAOYAD
Melting Points
188.00	Alfa Aesar
186.00	PHYSPROP

3,5-di-t-butyl-4-hydroxybenzoic acid C15H22O3^{3, 64}

mp °C	source
Compound Data
Melting point	207.75 °C	480.90 K
CSID	14285	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	250.3334	H bond donors	2	ACD/LogP	4.80
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.07 g/cm³
SMILES	O=C(O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
STD InChIKey	YEXOWHQZWLCHHD-UHFFFAOYAK
Melting Points
208.00	Alfa Aesar
207.50	PHYSPROP

3,5-dibromo-4-hydroxybenzaldehyde C7H4Br2O2^{3, 48}

mp °C	source
Compound Data
Melting point	181.50 °C	454.65 K
CSID	17097	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	279.9135	H bond donors	1	ACD/LogP	3.53
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	2.12 g/cm³
SMILES	Brc1cc(cc(Br)c1O)C=O
STD InChIKey	SXRHGLQCOLNZPT-UHFFFAOYAU
Melting Points
181.00	Alfa Aesar
182.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

3,5-dibromosalicylaldehyde C7H4Br2O2^{3, 64}

mp °C	source
Compound Data
Melting point	84.50 °C	357.65 K
CSID	6757	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	279.9135	H bond donors	1	ACD/LogP	3.76
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	2.12 g/cm³
SMILES	Brc1cc(Br)cc(C=O)c1O
STD InChIKey	JHZOXYGFQMROFJ-UHFFFAOYAH
Melting Points
83.00	Alfa Aesar
86.00	PHYSPROP

3,5-dibromosalicylic acid C7H4Br2O3^{3, 64}

mp °C	source
Compound Data
Melting point	227.00 °C	500.15 K
CSID	17440	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	295.9129	H bond donors	2	ACD/LogP	4.10
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	2.23 g/cm³
SMILES	Brc1cc(Br)cc(C(=O)O)c1O
STD InChIKey	BFBZHSOXKROMBG-UHFFFAOYAZ
Melting Points
226.00	Alfa Aesar
228.00	PHYSPROP

3,5-dichloro-4-hydroxybenzoic acid C7H4Cl2O3^{3, 64}

mp °C	source
Compound Data
Melting point	266.50 °C	539.65 K
CSID	17704	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	207.0109	H bond donors	2	ACD/LogP	3.37
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.67 g/cm³
SMILES	Clc1cc(cc(Cl)c1O)C(=O)O
STD InChIKey	AULKDLUOQCUNOK-UHFFFAOYAH
Melting Points
268.00	Alfa Aesar
265.00	PHYSPROP

3,5-dichloroaniline C6H5Cl2N^{2, 3, 64}

mp °C	source
Compound Data
Melting point	52.00 °C	325.15 K
CSID	11778	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	162.0166	H bond donors	2	ACD/LogP	2.70
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	Clc1cc(N)cc(Cl)c1
STD InChIKey	UQRLKWGPEVNVHT-UHFFFAOYAN
Melting Points
53.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
51.00	Alfa Aesar
52.00	PHYSPROP

3,5-dichloroanisole C7H6Cl2O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	40.67 °C	313.82 K
CSID	33621	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	177.0279	H bond donors	0	ACD/LogP	3.80
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	Clc1cc(OC)cc(Cl)c1
STD InChIKey	SSNXYMVLSOMJLU-UHFFFAOYAF
Melting Points
40.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
41.00	Alfa Aesar
41.00	PHYSPROP

3,5-dichlorobenzaldehyde C7H4Cl2O^{3, 48, 64}

mp °C	source
Compound Data
Melting point	65.33 °C	338.48 K
CSID	32882	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	175.0121	H bond donors	0	ACD/LogP	2.88
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	Clc1cc(C=O)cc(Cl)c1
STD InChIKey	CASRSOJWLARCRX-UHFFFAOYAT
Melting Points
63.00	Alfa Aesar
68.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
65.00	PHYSPROP

3,5-dichlorobenzoic acid C7H4Cl2O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	186.67 °C	459.82 K
CSID	5606	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	191.0115	H bond donors	1	ACD/LogP	3.92
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.52 g/cm³
SMILES	Clc1cc(C(=O)O)cc(Cl)c1
STD InChIKey	CXKCZFDUOYMOOP-UHFFFAOYAI
Melting Points
186.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
186.00	Alfa Aesar
188.00	PHYSPROP

3,5-dichlorobenzonitrile C7H3Cl2N^{2, 3}

mp °C	source
Compound Data
Melting point	65.00 °C	338.15 K
CSID	73125	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	172.0114	H bond donors	0	ACD/LogP	2.69
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.40 g/cm³
SMILES	c1c(cc(cc1Cl)Cl)C#N
STD InChIKey	PUJSUOGJGIECFQ-UHFFFAOYAP
Melting Points
64.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
66.00	Alfa Aesar

3,5-dichlorobenzyl alcohol C7H6Cl2O^{3, 64}

mp °C	source
Compound Data
Melting point	79.25 °C	352.40 K
CSID	39404	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	177.0279	H bond donors	1	ACD/LogP	2.24
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.39 g/cm³
SMILES	Clc1cc(cc(Cl)c1)CO
STD InChIKey	VSNNLLQKDRCKCB-UHFFFAOYAF
Melting Points
78.00	Alfa Aesar
80.50	PHYSPROP

3,5-dichlorophenol C6H4Cl2O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	67.33 °C	340.48 K
CSID	11083	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	163.0014	H bond donors	1	ACD/LogP	3.33
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.46 g/cm³
SMILES	Clc1cc(O)cc(Cl)c1
STD InChIKey	VPOMSPZBQMDLTM-UHFFFAOYAL
Melting Points
68.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
66.00	Alfa Aesar
68.00	PHYSPROP

3,5-dichloropyridine C5H3Cl2N^{3, 64}

mp °C	source
Compound Data
Melting point	65.50 °C	338.65 K
CSID	16237	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	147.99	H bond donors	0	ACD/LogP	2.42
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.39 g/cm³
SMILES	Clc1cncc(Cl)c1
STD InChIKey	WPGHPGAUFIJVJF-UHFFFAOYAF
Melting Points
65.00	Alfa Aesar
66.00	PHYSPROP

3,5-dichlorosalicylic acid C7H4Cl2O3^{3, 64}

mp °C	source
Compound Data
Melting point	222.25 °C	495.40 K
CSID	9073	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	207.0109	H bond donors	2	ACD/LogP	4.40
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.67 g/cm³
SMILES	Clc1cc(Cl)cc(C(=O)O)c1O
STD InChIKey	CNJGWCQEGROXEE-UHFFFAOYAB
Melting Points
224.00	Alfa Aesar
220.50	PHYSPROP

3,5-difluorobenzoic acid C7H4F2O2^{3, 64}

mp °C	source
Compound Data
Melting point	121.50 °C	394.65 K
CSID	91500	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	158.1023	H bond donors	1	ACD/LogP	2.47
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.43 g/cm³
SMILES	Fc1cc(C(=O)O)cc(F)c1
STD InChIKey	GONAVIHGXFBTOZ-UHFFFAOYAZ
Melting Points
121.00	Alfa Aesar
122.00	PHYSPROP

3,5-dihydroxytoluene C7H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	107.25 °C	380.40 K
CSID	13839080	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	124.1372	H bond donors	2	ACD/LogP	1.22
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	Cc1cc(O)cc(O)c1
STD InChIKey	OIPPWFOQEKKFEE-UHFFFAOYAN
Melting Points
107.00	Alfa Aesar
107.50	PHYSPROP

3,5-diiodosalicylic acid C7H4I2O3^{3, 64}

mp °C	source
Compound Data
Melting point	233.25 °C	506.40 K
CSID	8310	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	389.9138	H bond donors	2	ACD/LogP	4.56
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	2.70 g/cm³
SMILES	Ic1cc(C(=O)O)c(O)c(I)c1
STD InChIKey	DHZVWQPHNWDCFS-UHFFFAOYAS
Melting Points
231.00	Alfa Aesar
235.50	PHYSPROP

3,5-dimethoxybenzaldehyde C9H10O3^{2, 3, 35, 64}

mp °C	source
Compound Data
Melting point	46.40 °C	319.55 K
CSID	73763	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	166.1739	H bond donors	0	ACD/LogP	1.53
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.11 g/cm³
SMILES	O=Cc1cc(OC)cc(OC)c1
STD InChIKey	VFZRZRDOXPRTSC-UHFFFAOYAG
Melting Points
47.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
46.00	Alfa Aesar
46.30	EPISuite-ChemSpider
46.30	PHYSPROP

3,5-dimethoxybenzoic acid C9H10O4^{3, 64}

mp °C	source
Compound Data
Melting point	184.75 °C	457.90 K
CSID	13693	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	182.1733	H bond donors	1	ACD/LogP	2.03
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.21 g/cm³
SMILES	O=C(O)c1cc(OC)cc(OC)c1
STD InChIKey	IWPZKOJSYQZABD-UHFFFAOYAJ
Melting Points
184.00	Alfa Aesar
185.50	PHYSPROP

3,5-dimethylaniline C8H11N^{3, 64}

mp °C	source
Compound Data
Melting point	9.90 °C	283.05 K
CSID	21106578	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	121.1796	H bond donors	2	ACD/LogP	1.86
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.97 g/cm³
SMILES	Cc1cc(N)cc(C)c1
STD InChIKey	MKARNSWMMBGSHX-UHFFFAOYAO
Melting Points
10.00	Alfa Aesar
9.80	PHYSPROP

3,5-dimethylbenzoic acid C9H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	170.55 °C	443.70 K
CSID	9929	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	150.1745	H bond donors	1	ACD/LogP	2.81
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.12 g/cm³
SMILES	O=C(O)c1cc(cc(c1)C)C
STD InChIKey	UMVOQQDNEYOJOK-UHFFFAOYAD
Melting Points
170.00	Alfa Aesar
171.10	PHYSPROP

3,5-dimethylphenol C8H10O^{3, 28, 64, 72, 72}

mp °C	source
Compound Data
Melting point	63.60 °C	336.75 K
CSID	13839110	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	122.1644	H bond donors	1	ACD/LogP	2.40
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.01 g/cm³
SMILES	Cc1cc(O)cc(C)c1
STD InChIKey	TUAMRELNJMMDMT-UHFFFAOYAS
Melting Points
63.00	Alfa Aesar
63.40	CRC Handbook of Chemistry and Physics
63.60	PHYSPROP
62.50	Sigma-Aldrich
65.50	Sigma-Aldrich

3,5-dimethylpyrazole C5H8N2^{3, 64}

mp °C	source
Compound Data
Melting point	107.25 °C	380.40 K
CSID	5975	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	96.1304	H bond donors	1	ACD/LogP	1.24
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.03 g/cm³
SMILES	n1c(cc(n1)C)C
STD InChIKey	SDXAWLJRERMRKF-UHFFFAOYAF
Melting Points
107.00	Alfa Aesar
107.50	PHYSPROP

3,5-dinitroaniline C6H5N3O4^{2, 64}

mp °C	source
Compound Data
Melting point	162.00 °C	435.15 K
CSID	11571	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	183.1216	H bond donors	2	ACD/LogP	1.74
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.59 g/cm³
SMILES	O=[N+]([O-])c1cc(cc(N)c1)[N+]([O-])=O
STD InChIKey	MPBZUKLDHPOCLS-UHFFFAOYAF
Melting Points
161.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
163.00	PHYSPROP

3,5-dinitrobenzamide C7H5N3O5^{3, 64}

mp °C	source
Compound Data
Melting point	183.00 °C	456.15 K
CSID	4355	H bond acceptors	8	Rule of 5 violations	0
Molecular weight	211.1317	H bond donors	2	ACD/LogP	0.55
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.60 g/cm³
SMILES	O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1)C(=O)N
STD InChIKey	UUKWKUSGGZNXGA-UHFFFAOYAE
Melting Points
182.00	Alfa Aesar
184.00	PHYSPROP

3,5-dinitrobenzoic acid C7H4N2O6^{3, 61, 64}

mp °C	source
Compound Data
Melting point	205.67 °C	478.82 K
CSID	7155	H bond acceptors	8	Rule of 5 violations	0
Molecular weight	212.1165	H bond donors	1	ACD/LogP	1.69
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.69 g/cm³
SMILES	O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1)C(=O)O
STD InChIKey	VYWYYJYRVSBHJQ-UHFFFAOYAQ
Melting Points
206.00	Alfa Aesar
206.00	Oxford University MSDS
205.00	PHYSPROP

3,5-dinitrosalicylic acid C7H4N2O7^{3, 61, 64}

mp °C	source
Compound Data
Melting point	170.50 °C	443.65 K
CSID	11380	H bond acceptors	9	Rule of 5 violations	0
Molecular weight	228.12	H bond donors	2	ACD/LogP	2.71
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.84 g/cm³
SMILES	c1c(cc(c(c1C(=O)O)O)[N+](=O)[O-])[N+](=O)[O-]
STD InChIKey	LWFUFLREGJMOIZ-UHFFFAOYAQ
Melting Points
171.00	Alfa Aesar
170.50	Oxford University MSDS
170.00	PHYSPROP

3,5-lutidine C7H9N^{3, 64}

mp °C	source
Compound Data
Melting point	-7.80 °C	265.35 K
CSID	11077	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	107.1531	H bond donors	0	ACD/LogP	1.65
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.93 g/cm³
SMILES	n1cc(cc(c1)C)C
STD InChIKey	HWWYDZCSSYKIAD-UHFFFAOYAB
Melting Points
-9.00	Alfa Aesar
-6.60	PHYSPROP

3,5,5-trimethyl-2,4-dioxooxazolidine C6H9NO3^{3, 32, 64}

mp °C	source
Compound Data
Melting point	46.33 °C	319.48 K
CSID	5374	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	143.1406	H bond donors	0	ACD/LogP	0.31
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.17 g/cm³
SMILES	O=C1N(C(=O)OC1(C)C)C
STD InChIKey	IRYJRGCIQBGHIV-UHFFFAOYAZ
Melting Points
47.00	Alfa Aesar
46.00	DrugBank
46.00	PHYSPROP

3,5,7-trihydroxyflavone C15H10O5^{3, 64}

mp °C	source
Compound Data
Melting point	214.75 °C	487.90 K
CSID	4444935	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	270.2369	H bond donors	3	ACD/LogP	2.83
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.58 g/cm³
SMILES	O=C1c3c(O/C(=C1/O)c2ccccc2)cc(O)cc3O
STD InChIKey	VCCRNZQBSJXYJD-UHFFFAOYAC
Melting Points
215.00	Alfa Aesar
214.50	PHYSPROP

3,6-dichloropyridazine C4H2Cl2N2^{3, 64}

mp °C	source
Compound Data
Melting point	67.75 °C	340.90 K
CSID	60662	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	148.9781	H bond donors	0	ACD/LogP	0.90
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.49 g/cm³
SMILES	Clc1nnc(Cl)cc1
STD InChIKey	GUSWJGOYDXFJSI-UHFFFAOYAK
Melting Points
68.00	Alfa Aesar
67.50	PHYSPROP

3,7-dinitroso-1,3,5,7-tetraazabicyclo[3.3.1]nonane C5H10N6O2^{61, 64}

mp °C	source
Compound Data
Melting point	205.75 °C	478.90 K
CSID	7268	H bond acceptors	8	Rule of 5 violations	0
Molecular weight	186.1719	H bond donors	0	ACD/LogP	0.05
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.80 g/cm³
SMILES	O=NN2CN1CN(CN(N=O)C1)C2
STD InChIKey	MWRWFPQBGSZWNV-UHFFFAOYAW
Melting Points
207.00	Oxford University MSDS
204.50	PHYSPROP

4-(2-aminoethyl)morpholine C6H14N2O^{3, 64}

mp °C	source
Compound Data
Melting point	24.80 °C	297.95 K
CSID	361265	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	130.1882	H bond donors	2	ACD/LogP	-1.01
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.00 g/cm³
SMILES	O1CCN(CCN)CC1
STD InChIKey	RWIVICVCHVMHMU-UHFFFAOYAF
Melting Points
24.00	Alfa Aesar
25.60	PHYSPROP

4-(4-methoxyphenyl)butanoic acid C11H14O3^{48, 64}

mp °C	source
Compound Data
Melting point	58.25 °C	331.40 K
CSID	70652	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	194.2271	H bond donors	1	ACD/LogP	2.33
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.12 g/cm³
SMILES	O=C(O)CCCc1ccc(OC)cc1
STD InChIKey	LZHMNCJMXQKSBY-UHFFFAOYAO
Melting Points
59.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
57.50	PHYSPROP

4-(aminomethyl)piperidine C6H14N2^{3, 64}

mp °C	source
Compound Data
Melting point	24.50 °C	297.65 K
CSID	21997	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	114.1888	H bond donors	3	ACD/LogP	-0.19
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.90 g/cm³
SMILES	NCC1CCNCC1
STD InChIKey	LTEKQAPRXFBRNN-UHFFFAOYAB
Melting Points
24.00	Alfa Aesar
25.00	PHYSPROP

4-(benzylamino)phenol C13H13NO^{3, 64}

mp °C	source
Compound Data
Melting point	86.00 °C	359.15 K
CSID	7355	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	199.2484	H bond donors	2	ACD/LogP	2.38
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.19 g/cm³
SMILES	Oc2ccc(NCc1ccccc1)cc2
STD InChIKey	SRYYOKKLTBRLHT-UHFFFAOYAD
Melting Points
84.00	Alfa Aesar
88.00	PHYSPROP

4-(bromomethyl)benzoic acid C8H7BrO2^{3, 64}

mp °C	source
Compound Data
Melting point	227.50 °C	500.65 K
CSID	21185	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	215.044	H bond donors	1	ACD/LogP	2.60
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.64 g/cm³
SMILES	BrCc1ccc(C(=O)O)cc1
STD InChIKey	CQQSQBRPAJSTFB-UHFFFAOYAU
Melting Points
225.00	Alfa Aesar
230.00	PHYSPROP

4-(dimethylamino)benzaldehyde C9H11NO^{2, 3, 35, 48, 61, 64}

mp °C	source
Compound Data
Melting point	74.50 °C	347.65 K
CSID	7199	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	149.1897	H bond donors	0	ACD/LogP	1.81
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.07 g/cm³
SMILES	O=Cc1ccc(N(C)C)cc1
STD InChIKey	BGNGWHSBYQYVRX-UHFFFAOYAG
Melting Points
75.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
74.00	Alfa Aesar
74.50	EPISuite-ChemSpider
75.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
74.00	Oxford University MSDS
74.50	PHYSPROP

4-(dimethylamino)benzoic acid C9H11NO2^{61, 64}

mp °C	source
Compound Data
Melting point	242.75 °C	515.90 K
CSID	11595	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	165.1891	H bond donors	1	ACD/LogP	2.31
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.18 g/cm³
SMILES	O=C(O)c1ccc(N(C)C)cc1
STD InChIKey	YDIYEOMDOWUDTJ-UHFFFAOYAK
Melting Points
243.00	Oxford University MSDS
242.50	PHYSPROP

4-(hydroxymethyl)benzoic acid C8H8O3^{3, 7}

mp °C	source
Compound Data
Melting point	181.50 °C	454.65 K
CSID	68837	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	152.1473	H bond donors	2	ACD/LogP	0.71
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.31 g/cm³
SMILES	O=C(O)c1ccc(cc1)CO
STD InChIKey	WWYFPDXEIFBNKE-UHFFFAOYAK
Melting Points
181.00	Alfa Aesar
182.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

4-(iodophenyl)acetonitrile C8H6IN^{3, 7}

mp °C	source
Compound Data
Melting point	50.50 °C	323.65 K
CSID	126037	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	243.0444	H bond donors	0	ACD/LogP	2.48
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.76 g/cm³
SMILES	Ic1ccc(cc1)CC#N
STD InChIKey	PNXWQTYSBFGIFD-UHFFFAOYAN
Melting Points
53.00	Alfa Aesar
48.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

4-(methylsulfonyl)benzoic acid C8H8O4S^{3, 64}

mp °C	source
Compound Data
Melting point	271.25 °C	544.40 K
CSID	70071	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	200.2117	H bond donors	1	ACD/LogP	0.67
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.39 g/cm³
SMILES	O=S(=O)(c1ccc(C(=O)O)cc1)C
STD InChIKey	AJBWNNKDUMXZLM-UHFFFAOYAZ
Melting Points
273.00	Alfa Aesar
269.50	PHYSPROP

4-(methylthio)benzoic acid C8H8O2S^{3, 64}

mp °C	source
Compound Data
Melting point	194.75 °C	467.90 K
CSID	75095	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	168.2129	H bond donors	1	ACD/LogP	2.74
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.28 g/cm³
SMILES	O=C(O)c1ccc(SC)cc1
STD InChIKey	KWHCPERWLHBLOT-UHFFFAOYAJ
Melting Points
195.00	Alfa Aesar
194.50	PHYSPROP

4-(trifluoromethoxy)benzoic acid C8H5F3O3^{3, 64}

mp °C	source
Compound Data
Melting point	152.50 °C	425.65 K
CSID	60933	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	206.1187	H bond donors	1	ACD/LogP	3.00
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.45 g/cm³
SMILES	FC(F)(F)Oc1ccc(cc1)C(=O)O
STD InChIKey	RATSANVPHHXDCT-UHFFFAOYAL
Melting Points
153.00	Alfa Aesar
152.00	PHYSPROP

4-(trifluoromethyl)acetophenone C9H7F3O^{3, 64}

mp °C	source
Compound Data
Melting point	31.50 °C	304.65 K
CSID	62931	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	188.1465	H bond donors	0	ACD/LogP	2.60
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.22 g/cm³
SMILES	CC(=O)c1ccc(cc1)C(F)(F)F
STD InChIKey	HHAISVSEJFEWBZ-UHFFFAOYAE
Melting Points
32.00	Alfa Aesar
31.00	PHYSPROP

4-(trifluoromethyl)benzaldehyde C8H5F3O^{3, 3}

mp °C	source
Compound Data
Melting point	1.75 °C	274.90 K
CSID	61311	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	174.1199	H bond donors	0	ACD/LogP	2.61
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	FC(F)(F)c1ccc(C=O)cc1
STD InChIKey	BEOBZEOPTQQELP-UHFFFAOYAG
Melting Points
1.50	Alfa Aesar
2.00	Alfa Aesar

4-(trifluoromethyl)benzamide C8H6F3NO^{3, 64}

mp °C	source
Compound Data
Melting point	184.50 °C	457.65 K
CSID	67257	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	189.1345	H bond donors	2	ACD/LogP	1.71
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.33 g/cm³
SMILES	FC(F)(F)c1ccc(C(=O)N)cc1
STD InChIKey	WEJHBEDHLLBJFW-UHFFFAOYAB
Melting Points
184.00	Alfa Aesar
185.00	PHYSPROP

4-(trifluoromethyl)benzoic acid C8H5F3O2^{3, 64}

mp °C	source
Compound Data
Melting point	220.25 °C	493.40 K
CSID	9572	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	190.1193	H bond donors	1	ACD/LogP	3.10
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	FC(F)(F)c1ccc(C(=O)O)cc1
STD InChIKey	SWKPKONEIZGROQ-UHFFFAOYAJ
Melting Points
221.00	Alfa Aesar
219.50	PHYSPROP

4-(trifluoromethyl)benzophenone C14H9F3O^{3, 48, 64}

mp °C	source
Compound Data
Melting point	116.33 °C	389.48 K
CSID	62966	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	250.2159	H bond donors	0	ACD/LogP	4.15
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.24 g/cm³
SMILES	FC(F)(F)c2ccc(C(=O)c1ccccc1)cc2
STD InChIKey	OHTYZZYAMUVKQS-UHFFFAOYAY
Melting Points
118.00	Alfa Aesar
116.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
115.00	PHYSPROP

4-(trifluoromethyl)phenylacetic acid C9H7F3O2^{3, 64}

mp °C	source
Compound Data
Melting point	82.00 °C	355.15 K
CSID	105768	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	204.1459	H bond donors	1	ACD/LogP	2.08
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.36 g/cm³
SMILES	FC(F)(F)c1ccc(cc1)CC(=O)O
STD InChIKey	HNORVZDAANCHAY-UHFFFAOYAZ
Melting Points
80.00	Alfa Aesar
84.00	PHYSPROP

4-(trifluoromethyl)phenylacetonitrile C9H6F3N^{3, 47, 64}

mp °C	source
Compound Data
Melting point	47.17 °C	320.32 K
CSID	67895	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	185.1458	H bond donors	0	ACD/LogP	2.02
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.24 g/cm³
SMILES	FC(F)(F)c1ccc(cc1)CC#N
STD InChIKey	QNKOCFJZJWOXDE-UHFFFAOYAE
Melting Points
45.00	Alfa Aesar
48.50	IUCr
48.00	PHYSPROP

4-acetamidobenzaldehyde C9H9NO2^{3, 7, 64}

mp °C	source
Compound Data
Melting point	157.67 °C	430.82 K
CSID	66572	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	163.1733	H bond donors	1	ACD/LogP	1.25
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.22 g/cm³
SMILES	O=C(Nc1ccc(cc1)C=O)C
STD InChIKey	SKLUWKYNZNXSLX-UHFFFAOYAQ
Melting Points
156.00	Alfa Aesar
160.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
157.00	PHYSPROP

4-acetoxyacetophenone C10H10O3^{3, 7}

mp °C	source
Compound Data
Melting point	53.50 °C	326.65 K
CSID	74935	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	178.1846	H bond donors	0	ACD/LogP	1.29
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.12 g/cm³
SMILES	O=C(Oc1ccc(cc1)C(=O)C)C
STD InChIKey	SMIOEQSLJNNKQF-UHFFFAOYAC
Melting Points
53.00	Alfa Aesar
54.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

4-acetoxybenzoic acid C9H8O4^{2, 3, 64}

mp °C	source
Compound Data
Melting point	193.50 °C	466.65 K
CSID	15983	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	180.1574	H bond donors	1	ACD/LogP	1.48
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.29 g/cm³
SMILES	O=C(Oc1ccc(cc1)C(=O)O)C
STD InChIKey	GDBUZIKSJGRBJP-UHFFFAOYAV
Melting Points
194.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
194.00	Alfa Aesar
192.50	PHYSPROP

4-acetoxybiphenyl C14H12O2^{3, 7, 64}

mp °C	source
Compound Data
Melting point	88.33 °C	361.48 K
CSID	306959	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	212.2439	H bond donors	0	ACD/LogP	3.56
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.10 g/cm³
SMILES	O=C(Oc1ccc(cc1)c2ccccc2)C
STD InChIKey	MISFQCBPASYYGV-UHFFFAOYAB
Melting Points
88.00	Alfa Aesar
88.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
89.00	PHYSPROP

4-acetylbenzoic acid C9H8O3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	209.00 °C	482.15 K
CSID	10986	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	164.158	H bond donors	1	ACD/LogP	1.61
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.23 g/cm³
SMILES	O=C(O)c1ccc(C(=O)C)cc1
STD InChIKey	QBHDSQZASIBAAI-UHFFFAOYAI
Melting Points
209.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
210.00	Alfa Aesar
208.00	PHYSPROP

4-acetylbenzonitrile C9H7NO^{2, 3, 7, 64}

mp °C	source
Compound Data
Melting point	57.88 °C	331.02 K
CSID	66663	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	145.158	H bond donors	0	ACD/LogP	1.22
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.11 g/cm³
SMILES	N#Cc1ccc(C(=O)C)cc1
STD InChIKey	NLPHXWGWBKZSJC-UHFFFAOYAB
Melting Points
58.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
57.00	Alfa Aesar
59.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
57.50	PHYSPROP

4-acetylbiphenyl C14H12O^{3, 7, 64}

mp °C	source
Compound Data
Melting point	121.00 °C	394.15 K
CSID	6846	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	196.2445	H bond donors	0	ACD/LogP	3.51
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.05 g/cm³
SMILES	O=C(c2ccc(c1ccccc1)cc2)C
STD InChIKey	QCZZSANNLWPGEA-UHFFFAOYAF
Melting Points
120.00	Alfa Aesar
122.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
121.00	PHYSPROP

4-acetylphenoxyacetic acid C10H10O4^{3, 64}

mp °C	source
Compound Data
Melting point	174.50 °C	447.65 K
CSID	67230	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	194.184	H bond donors	1	ACD/LogP	0.95
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.24 g/cm³
SMILES	O=C(c1ccc(OCC(=O)O)cc1)C
STD InChIKey	KMXZEXUYXUMHEQ-UHFFFAOYAE
Melting Points
173.00	Alfa Aesar
176.00	PHYSPROP

4-acetylpyridine C7H7NO^{3, 64}

mp °C	source
Compound Data
Melting point	15.50 °C	288.65 K
CSID	13644	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	121.1366	H bond donors	0	ACD/LogP	0.24
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.06 g/cm³
SMILES	O=C(c1ccncc1)C
STD InChIKey	WMQUKDQWMMOHSA-UHFFFAOYAX
Melting Points
15.00	Alfa Aesar
16.00	PHYSPROP

4-amino-1,2,4-triazole C2H4N4^{3, 64}

mp °C	source
Compound Data
Melting point	84.25 °C	357.40 K
CSID	10951	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	84.08	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.60 g/cm³
SMILES	c1nncn1N
STD InChIKey	FMCUPJKTGNBGEC-UHFFFAOYAB
Melting Points
86.00	Alfa Aesar
82.50	PHYSPROP

4-amino-2-chlorophenol C6H6ClNO^{3, 61}

mp °C	source
Compound Data
Melting point	151.75 °C	424.90 K
CSID	69983	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	143.5709	H bond donors	3	ACD/LogP	0.55
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.41 g/cm³
SMILES	Clc1cc(N)ccc1O
STD InChIKey	ZYZQSCWSPFLAFM-UHFFFAOYAH
Melting Points
152.00	Alfa Aesar
151.50	Oxford University MSDS

4-amino-2-methylquinoline C10H10N2^{3, 64}

mp °C	source
Compound Data
Melting point	166.50 °C	439.65 K
CSID	73183	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	158.1998	H bond donors	2	ACD/LogP	2.09
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.17 g/cm³
SMILES	n1c(cc(c2ccccc12)N)C
STD InChIKey	COCFIBRMFPWUDW-UHFFFAOYAZ
Melting Points
164.00	Alfa Aesar
169.00	PHYSPROP

4-amino-2-nitrophenol C6H6N2O3^{3, 64}

mp °C	source
Compound Data
Melting point	127.50 °C	400.65 K
CSID	2661194	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	154.1234	H bond donors	3	ACD/LogP	0.64
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.51 g/cm³
SMILES	O=[N+]([O-])c1cc(ccc1O)N
STD InChIKey	WHODQVWERNSQEO-UHFFFAOYAM
Melting Points
129.00	Alfa Aesar
126.00	PHYSPROP

4-amino-2,6-dichlorophenol C6H5Cl2NO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	167.83 °C	440.98 K
CSID	72291	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	178.016	H bond donors	3	ACD/LogP	1.40
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.56 g/cm³
SMILES	Clc1cc(cc(Cl)c1O)N
STD InChIKey	KGEXISHTCZHGFT-UHFFFAOYAM
Melting Points
167.00	Alfa Aesar
168.50	Oxford University MSDS
168.00	PHYSPROP

4-amino-2,6-dimethylpyrimidine C6H9N3^{3, 64}

mp °C	source
Compound Data
Melting point	184.00 °C	457.15 K
CSID	61354	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	123.1558	H bond donors	2	ACD/LogP	0.39
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.11 g/cm³
SMILES	n1c(cc(nc1C)N)C
STD InChIKey	BJJDXAFKCKSLTE-UHFFFAOYAV
Melting Points
185.00	Alfa Aesar
183.00	PHYSPROP

4-amino-3-methylbenzoic acid C8H9NO2^{3, 64}

mp °C	source
Compound Data
Melting point	169.75 °C	442.90 K
CSID	68122	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	151.1626	H bond donors	3	ACD/LogP	1.29
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.25 g/cm³
SMILES	O=C(O)c1ccc(N)c(c1)C
STD InChIKey	NHFKECPTBZZFBC-UHFFFAOYAZ
Melting Points
170.00	Alfa Aesar
169.50	PHYSPROP

4-amino-N-carbamothioylbenzenesulfonamide C7H9N3O2S2^{64, 64}

mp °C	source
Compound Data
Melting point	180.50 °C	453.65 K
CSID	2272143	H bond acceptors	5	Rule of 5 violations	1
Molecular weight	231.2953	H bond donors	5	ACD/LogP	-0.48
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.53 g/cm³
SMILES	O=S(=O)(c1ccc(N)cc1)NC(=S)N
STD InChIKey	UEMLYRZWLVXWRU-UHFFFAOYAW
Melting Points
182.00	PHYSPROP
179.00	PHYSPROP

4-aminoacetanilide C8H10N2O^{3, 64}

mp °C	source
Compound Data
Melting point	164.75 °C	437.90 K
CSID	10297844	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	150.1778	H bond donors	3	ACD/LogP	0.08
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.20 g/cm³
SMILES	Nc1ccc(NC(C)=O)cc1
STD InChIKey	CHMBIJAOCISYEW-UHFFFAOYAK
Melting Points
163.00	Alfa Aesar
166.50	PHYSPROP

4-aminobenzamide C7H8N2O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	182.33 °C	455.48 K
CSID	68568	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	136.1512	H bond donors	4	ACD/LogP	0.09
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.23 g/cm³
SMILES	O=C(c1ccc(N)cc1)N
STD InChIKey	QIKYZXDTTPVVAC-UHFFFAOYAB
Melting Points
182.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
183.00	Alfa Aesar
182.00	PHYSPROP

4-aminobenzenesulfonamide C6H8N2O2S^{3, 32, 44, 61, 64}

mp °C	source
Compound Data
Melting point	165.50 °C	438.65 K
CSID	5142	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	172.2049	H bond donors	4	ACD/LogP	-0.72
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.43 g/cm³
SMILES	O=S(=O)(c1ccc(N)cc1)N
STD InChIKey	FDDDEECHVMSUSB-UHFFFAOYAI
Melting Points
166.00	Alfa Aesar
165.50	DrugBank
165.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
165.00	Oxford University MSDS
165.50	PHYSPROP

4-aminobenzhydrazide C7H9N3O^{3, 64}

mp °C	source
Compound Data
Melting point	227.00 °C	500.15 K
CSID	20160	H bond acceptors	4	Rule of 5 violations	1
Molecular weight	151.1659	H bond donors	5	ACD/LogP	-0.75
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.27 g/cm³
SMILES	O=C(c1ccc(N)cc1)NN
STD InChIKey	WPBZMCGPFHZRHJ-UHFFFAOYAL
Melting Points
228.00	Alfa Aesar
226.00	PHYSPROP

4-aminobenzoic acid C7H7NO2^{2, 3, 32, 35, 44, 61, 64, 70, 70}

mp °C	source
Compound Data
Melting point	188.53 °C	461.68 K
CSID	953	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	137.136	H bond donors	3	ACD/LogP	0.83
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.31 g/cm³
SMILES	O=C(O)c1ccc(N)cc1
STD InChIKey	ALYNCZNDIQEVRV-UHFFFAOYAH
Melting Points
189.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
188.00	Alfa Aesar
188.50	DrugBank
188.50	EPISuite-ChemSpider
187.80	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
188.50	Oxford University MSDS
188.50	PHYSPROP
189.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
189.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

4-aminobenzophenone C13H11NO^{3, 64}

mp °C	source
Compound Data
Melting point	122.75 °C	395.90 K
CSID	13707	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	197.2325	H bond donors	2	ACD/LogP	2.42
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.16 g/cm³
SMILES	O=C(c1ccc(N)cc1)c2ccccc2
STD InChIKey	RBKHNGHPZZZJCI-UHFFFAOYAH
Melting Points
123.00	Alfa Aesar
122.50	PHYSPROP

4-aminobenzyl cyanide C8H8N2^{2, 2, 3, 64}

mp °C	source
Compound Data
Melting point	44.75 °C	317.90 K
CSID	69446	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	132.1625	H bond donors	2	ACD/LogP	0.17
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.12 g/cm³
SMILES	N#CCc1ccc(N)cc1
STD InChIKey	YCWRFIYBUQBHJI-UHFFFAOYAP
Melting Points
44.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
45.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
44.00	Alfa Aesar
46.00	PHYSPROP

4-aminobiphenyl C12H11N^{7, 61, 64}

mp °C	source
Compound Data
Melting point	53.50 °C	326.65 K
CSID	6835	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	169.2224	H bond donors	2	ACD/LogP	2.77
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.08 g/cm³
SMILES	c2c(c1ccc(N)cc1)cccc2
STD InChIKey	DMVOXQPQNTYEKQ-UHFFFAOYAX
Melting Points
54.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
53.00	Oxford University MSDS
53.50	PHYSPROP

4-aminophenol C6H7NO^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	188.38 °C	461.52 K
CSID	392	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	109.1259	H bond donors	3	ACD/LogP	0.01
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	c1cc(ccc1N)O
STD InChIKey	PLIKAWJENQZMHA-UHFFFAOYAD
Melting Points
189.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
188.00	Alfa Aesar
189.00	Oxford University MSDS
187.50	PHYSPROP

4-aminopyridine C5H6N2^{3, 64}

mp °C	source
Compound Data
Melting point	158.75 °C	431.90 K
CSID	1664	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	94.1145	H bond donors	2	ACD/LogP	0.26
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.11 g/cm³
SMILES	n1ccc(N)cc1
STD InChIKey	NUKYPUAOHBNCPY-UHFFFAOYAH
Melting Points
159.00	Alfa Aesar
158.50	PHYSPROP

4-aminopyrimidine C16H10ClN3^{9, 48, 64}

mp °C	source
Compound Data
Melting point	238.33 °C	511.48 K
CSID	62098	H bond acceptors	3	Rule of 5 violations	1
Molecular weight	279.7237	H bond donors	0	ACD/LogP	5.12
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.36 g/cm³
SMILES	Clc4ccc(c1nc2c3c(ccn2n1)cccc3)cc4
STD InChIKey	DGWUVKLBXCWNTA-UHFFFAOYAQ
Melting Points
238.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
238.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
239.00	PHYSPROP

4-aminostyrene C8H9N^{3, 7, 64}

mp °C	source
Compound Data
Melting point	24.50 °C	297.65 K
CSID	66344	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	119.1638	H bond donors	2	ACD/LogP	1.42
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.01 g/cm³
SMILES	C=C\c1ccc(N)cc1
STD InChIKey	LBSXSAXOLABXMF-UHFFFAOYAN
Melting Points
24.00	Alfa Aesar
26.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
23.50	PHYSPROP

4-benzoylbenzoic acid C14H10O3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	198.67 °C	471.82 K
CSID	62362	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	226.2274	H bond donors	1	ACD/LogP	3.29
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.26 g/cm³
SMILES	O=C(O)c2ccc(C(=O)c1ccccc1)cc2
STD InChIKey	IFQUPKAISSPFTE-UHFFFAOYAO
Melting Points
199.00	Alfa Aesar
198.00	Oxford University MSDS
199.00	PHYSPROP

4-benzoylbiphenyl C19H14O^{3, 64}

mp °C	source
Compound Data
Melting point	100.50 °C	373.65 K
CSID	67593	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	258.3139	H bond donors	0	ACD/LogP	5.37
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.11 g/cm³
SMILES	O=C(c2ccc(c1ccccc1)cc2)c3ccccc3
STD InChIKey	LYXOWKPVTCPORE-UHFFFAOYAO
Melting Points
101.00	Alfa Aesar
100.00	PHYSPROP

4-benzoylbutyric acid C11H12O3^{3, 64}

mp °C	source
Compound Data
Melting point	127.12 °C	400.27 K
CSID	66547	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	192.2112	H bond donors	1	ACD/LogP	1.49
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.16 g/cm³
SMILES	O=C(c1ccccc1)CCCC(=O)O
STD InChIKey	SHKWSBAVRQZYLE-UHFFFAOYAT
Melting Points
127.00	Alfa Aesar
127.25	PHYSPROP

4-benzoylpyridine C12H9NO^{3, 64}

mp °C	source
Compound Data
Melting point	71.00 °C	344.15 K
CSID	24905	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	183.206	H bond donors	0	ACD/LogP	1.89
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.14 g/cm³
SMILES	O=C(c1ccccc1)c2ccncc2
STD InChIKey	SKFLCXNDKRUHTA-UHFFFAOYAL
Melting Points
70.00	Alfa Aesar
72.00	PHYSPROP

4-benzylbiphenyl C19H16^{3, 64}

mp °C	source
Compound Data
Melting point	85.50 °C	358.65 K
CSID	62389	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	244.3303	H bond donors	0	ACD/LogP	5.96
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.04 g/cm³
SMILES	c1c(cccc1)Cc2ccc(cc2)c3ccccc3
STD InChIKey	AGPLQTQFIZBOLI-UHFFFAOYAY
Melting Points
86.00	Alfa Aesar
85.00	PHYSPROP

4-benzylphenol C13H12O^{3, 64}

mp °C	source
Compound Data
Melting point	83.50 °C	356.65 K
CSID	21159439	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	184.2338	H bond donors	1	ACD/LogP	3.47
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.10 g/cm³
SMILES	Oc2ccc(Cc1ccccc1)cc2
STD InChIKey	HJSPWKGEPDZNLK-UHFFFAOYAX
Melting Points
83.00	Alfa Aesar
84.00	PHYSPROP

4-benzylpyridine C12H11N^{3, 64}

mp °C	source
Compound Data
Melting point	11.20 °C	284.35 K
CSID	15603	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	169.2224	H bond donors	0	ACD/LogP	2.71
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.04 g/cm³
SMILES	n1ccc(cc1)Cc2ccccc2
STD InChIKey	DBOLXXRVIFGDTI-UHFFFAOYAL
Melting Points
10.00	Alfa Aesar
12.40	PHYSPROP

4-benzyltoluene C14H14^{4, 64}

mp °C	source
Compound Data
Melting point	6.80 °C	279.95 K
CSID	62938	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	182.261	H bond donors	0	ACD/LogP	4.67
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.98 g/cm³
SMILES	c1c(cccc1)Cc2ccccc2C
STD InChIKey	PQTAUFTUHHRKSS-UHFFFAOYAY
Melting Points
7.00	American Petroleum Institute. Research Project 44; Selected ...
6.60	PHYSPROP

4-benzyltoluene C14H14^{4, 53, 59, 59, 64, 64, 76}

mp °C	source
Compound Data
Melting point	4.86 °C	278.01 K
CSID	62501	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	182.261	H bond donors	0	ACD/LogP	4.67
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.98 g/cm³
SMILES	c1c(cccc1)Cc2ccc(cc2)C
STD InChIKey	SIYISNUJKMAQBV-UHFFFAOYAZ
Melting Points
5.00	American Petroleum Institute. Research Project 44; Selected ...
4.58	NIST Web Book
5.00	UsefulChem EXP266
Values not used in calculating the average melting point
97.50	Manih RM; Myrboh B. Indian Journal of Chemistry 48B(1) 146-1...¹
-30.00	NIST Web Book²
-30.00	PHYSPROP³
125.00	PHYSPROP⁴
1. clearly a liquid at rt http://usefulchem.wikispaces.com/Exp266 JCB
2. freezes at -15C after 16 days http://usefulchem.wikispaces.com/Exp266 JCB
3. freezes at -15C after 16 days http://usefulchem.wikispaces.com/Exp266 JCB
4. clearly a liquid at rt http://usefulchem.wikispaces.com/Exp266 JCB

4-biphenylacetic acid C14H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	160.75 °C	433.90 K
CSID	3215	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	212.2439	H bond donors	1	ACD/LogP	3.26
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.17 g/cm³
SMILES	O=C(O)Cc1ccc(cc1)c2ccccc2
STD InChIKey	QRZAKQDHEVVFRX-UHFFFAOYAC
Melting Points
161.00	Alfa Aesar
160.50	PHYSPROP

4-bromo-1,2-dichlorobenzene C6H3BrCl2^{3, 64}

mp °C	source
Compound Data
Melting point	24.50 °C	297.65 K
CSID	13881395	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	225.898	H bond donors	0	ACD/LogP	3.94
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.74 g/cm³
SMILES	Clc1cc(Br)ccc1Cl
STD InChIKey	CFPZDVAZISWERM-UHFFFAOYAW
Melting Points
24.00	Alfa Aesar
25.00	PHYSPROP

4-bromo-2-chlorophenol C6H4BrClO^{3, 64}

mp °C	source
Compound Data
Melting point	49.75 °C	322.90 K
CSID	18707	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	207.4524	H bond donors	1	ACD/LogP	3.00
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.79 g/cm³
SMILES	Clc1cc(Br)ccc1O
STD InChIKey	VIBJPUXLAKVICD-UHFFFAOYAV
Melting Points
49.00	Alfa Aesar
50.50	PHYSPROP

4-bromo-2-methylphenol C7H7BrO^{3, 64}

mp °C	source
Compound Data
Melting point	64.35 °C	337.50 K
CSID	16011	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	187.0339	H bond donors	1	ACD/LogP	2.95
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.55 g/cm³
SMILES	Brc1cc(c(O)cc1)C
STD InChIKey	IWJGMJHAIUBWKT-UHFFFAOYAK
Melting Points
64.00	Alfa Aesar
64.70	PHYSPROP

4-bromo-2-nitroaniline C6H5BrN2O2^{3, 64}

mp °C	source
Compound Data
Melting point	111.75 °C	384.90 K
CSID	63320	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	217.0201	H bond donors	2	ACD/LogP	2.75
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.81 g/cm³
SMILES	Brc1cc([N+]([O-])=O)c(N)cc1
STD InChIKey	ZCWBZRBJSPWUPG-UHFFFAOYAV
Melting Points
112.00	Alfa Aesar
111.50	PHYSPROP

4-bromo-3-methylaniline C7H8BrN^{2, 3, 64}

mp °C	source
Compound Data
Melting point	80.33 °C	353.48 K
CSID	21844	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	186.0491	H bond donors	2	ACD/LogP	2.51
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.50 g/cm³
SMILES	Brc1ccc(N)cc1C
STD InChIKey	MMEGELSFOYDPQW-UHFFFAOYAJ
Melting Points
79.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
81.00	Alfa Aesar
81.00	PHYSPROP

4-bromo-3-methylphenol C7H7BrO^{3, 48, 64}

mp °C	source
Compound Data
Melting point	62.17 °C	335.32 K
CSID	65689	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	187.0339	H bond donors	1	ACD/LogP	2.95
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.55 g/cm³
SMILES	Brc1ccc(O)cc1C
STD InChIKey	GPOQODYGMUTOQL-UHFFFAOYAN
Melting Points
59.00	Alfa Aesar
64.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
63.50	PHYSPROP

4-bromo-3-methylpyrazole C4H5BrN2^{3, 64}

mp °C	source
Compound Data
Melting point	75.75 °C	348.90 K
CSID	75563	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	160.9999	H bond donors	1	ACD/LogP	1.55
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.72 g/cm³
SMILES	Brc1cnnc1C
STD InChIKey	IXQPRETWBGVNPJ-UHFFFAOYAW
Melting Points
75.00	Alfa Aesar
76.50	PHYSPROP

4-bromo-N,N-diethylaniline C10H14BrN^{3, 64}

mp °C	source
Compound Data
Melting point	36.00 °C	309.15 K
CSID	21159579	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	228.1289	H bond donors	0	ACD/LogP	4.40
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.29 g/cm³
SMILES	Brc1ccc(cc1)N(CC)CC
STD InChIKey	NGYMZFJVHHKJQR-UHFFFAOYAE
Melting Points
34.00	Alfa Aesar
38.00	PHYSPROP

4-bromo-N,N-dimethylaniline C8H10BrN^{2, 3, 64}

mp °C	source
Compound Data
Melting point	54.67 °C	327.82 K
CSID	13873600	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	200.0757	H bond donors	0	ACD/LogP	3.34
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.39 g/cm³
SMILES	CN(C)c1ccc(Br)cc1
STD InChIKey	XYZWMVYYUIMRIZ-UHFFFAOYAU
Melting Points
55.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
54.00	Alfa Aesar
55.00	PHYSPROP

4-bromoacetophenone C8H7BrO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	50.83 °C	323.98 K
CSID	7186	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	199.0446	H bond donors	0	ACD/LogP	2.43
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.45 g/cm³
SMILES	CC(=O)c1ccc(cc1)Br
STD InChIKey	WYECURVXVYPVAT-UHFFFAOYAE
Melting Points
51.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
51.00	Alfa Aesar
50.50	PHYSPROP

4-bromoaniline C6H6BrN^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	64.10 °C	337.25 K
CSID	7519	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	172.0225	H bond donors	2	ACD/LogP	2.05
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.59 g/cm³
SMILES	Brc1ccc(N)cc1
STD InChIKey	WDFQBORIUYODSI-UHFFFAOYAG
Melting Points
63.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
63.00	Alfa Aesar
64.00	Oxford University MSDS
66.40	PHYSPROP

4-bromoanisole C7H7BrO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	11.50 °C	284.65 K
CSID	13881571	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	187.0339	H bond donors	0	ACD/LogP	3.08
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.44 g/cm³
SMILES	COc1ccc(cc1)Br
STD InChIKey	QJPJQTDYNZXKQF-UHFFFAOYAK
Melting Points
10.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
11.00	Alfa Aesar
13.50	PHYSPROP

4-bromobenzamide C7H6BrNO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	191.50 °C	464.65 K
CSID	62884	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	200.0326	H bond donors	2	ACD/LogP	1.76
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.61 g/cm³
SMILES	O=C(c1ccc(Br)cc1)N
STD InChIKey	ZRWNRAJCPNLYAK-UHFFFAOYAB
Melting Points
191.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
192.00	Alfa Aesar
191.50	PHYSPROP

4-bromobenzenesulfonyl chloride C6H4BrClO2S^{3, 64}

mp °C	source
Compound Data
Melting point	75.50 °C	348.65 K
CSID	7118	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	255.5168	H bond donors	0	ACD/LogP	3.02
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.79 g/cm³
SMILES	O=S(Cl)(=O)c1ccc(Br)cc1
STD InChIKey	KMMHZIBWCXYAAH-UHFFFAOYAQ
Melting Points
75.00	Alfa Aesar
76.00	PHYSPROP

4-bromobenzhydrazide C7H7BrN2O^{3, 64}

mp °C	source
Compound Data
Melting point	167.00 °C	440.15 K
CSID	20861	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	215.0473	H bond donors	3	ACD/LogP	1.28
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.61 g/cm³
SMILES	O=C(c1ccc(Br)cc1)NN
STD InChIKey	UYIMBYKIIMYFPS-UHFFFAOYAQ
Melting Points
168.00	Alfa Aesar
166.00	PHYSPROP

4-bromobenzoic acid C7H5BrO2^{2, 3, 64, 70}

mp °C	source
Compound Data
Melting point	253.88 °C	527.02 K
CSID	10980	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	201.0174	H bond donors	1	ACD/LogP	2.86
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.70 g/cm³
SMILES	O=C(O)c1ccc(Br)cc1
STD InChIKey	TUXYZHVUPGXXQG-UHFFFAOYAX
Melting Points
253.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
256.00	Alfa Aesar
254.50	PHYSPROP
252.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

4-bromobenzonitrile C7H4BrN^{2, 3, 64}

mp °C	source
Compound Data
Melting point	112.67 °C	385.82 K
CSID	11662	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	182.0174	H bond donors	0	ACD/LogP	2.42
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.61 g/cm³
SMILES	c1cc(ccc1C#N)Br
STD InChIKey	HQSCPPCMBMFJJN-UHFFFAOYAP
Melting Points
111.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
113.00	Alfa Aesar
114.00	PHYSPROP

4-bromobenzophenone C13H9BrO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	81.83 °C	354.98 K
CSID	6763	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	261.114	H bond donors	0	ACD/LogP	4.12
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.42 g/cm³
SMILES	O=C(c1ccc(Br)cc1)c2ccccc2
STD InChIKey	KEOLYBMGRQYQTN-UHFFFAOYAW
Melting Points
82.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
81.00	Alfa Aesar
82.50	PHYSPROP

4-bromobenzoyl chloride C7H4BrClO^{3, 64}

mp °C	source
Compound Data
Melting point	41.00 °C	314.15 K
CSID	61790	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	219.4631	H bond donors	0	ACD/LogP	3.15
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.66 g/cm³
SMILES	O=C(Cl)c1ccc(Br)cc1
STD InChIKey	DENKGPBHLYFNGK-UHFFFAOYAR
Melting Points
40.00	Alfa Aesar
42.00	PHYSPROP

4-bromobenzoyl chloride C8H7NO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-6.25 °C	266.90 K
CSID	61789	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	149.1467	H bond donors	0	ACD/LogP	2.60
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	O=[N+]([O-])c1cc(\C=C)ccc1
STD InChIKey	SYZVQXIUVGKCBJ-UHFFFAOYAN
Melting Points
-5.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-5.00	Alfa Aesar
-5.00	Oxford University MSDS
-10.00	PHYSPROP

4-bromobenzyl alcohol C7H7BrO^{2, 3}

mp °C	source
Compound Data
Melting point	77.00 °C	350.15 K
CSID	63307	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	187.0339	H bond donors	1	ACD/LogP	1.81
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.56 g/cm³
SMILES	Brc1ccc(cc1)CO
STD InChIKey	VEDDBHYQWFOITD-UHFFFAOYAD
Melting Points
76.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
78.00	Alfa Aesar

4-bromobenzyl bromide C9H11BrO^{3, 64}

mp °C	source
Compound Data
Melting point	10.35 °C	283.50 K
CSID	61797	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	215.087	H bond donors	0	ACD/LogP	3.29
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.35 g/cm³
SMILES	BrCCCOc1ccccc1
STD InChIKey	NIDWUZTTXGJFNN-UHFFFAOYAV
Melting Points
10.00	Alfa Aesar
10.70	PHYSPROP

4-bromobenzyl bromide C7H6Br2^{3, 64}

mp °C	source
Compound Data
Melting point	62.50 °C	335.65 K
CSID	61802	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	249.9305	H bond donors	0	ACD/LogP	3.69
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.85 g/cm³
SMILES	BrCc1ccc(Br)cc1
STD InChIKey	YLRBJYMANQKEAW-UHFFFAOYAE
Melting Points
62.00	Alfa Aesar
63.00	PHYSPROP

4-bromobenzyl cyanide C8H6BrN^{2, 3, 64}

mp °C	source
Compound Data
Melting point	47.67 °C	320.82 K
CSID	25968	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	196.0439	H bond donors	0	ACD/LogP	2.22
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.49 g/cm³
SMILES	Brc1ccc(cc1)CC#N
STD InChIKey	MFHFWRBXPQDZSA-UHFFFAOYAA
Melting Points
48.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
47.00	Alfa Aesar
48.00	PHYSPROP

4-bromobiphenyl C12H9Br^{3, 64}

mp °C	source
Compound Data
Melting point	90.75 °C	363.90 K
CSID	6834	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	233.1039	H bond donors	0	ACD/LogP	4.88
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.36 g/cm³
SMILES	Brc2ccc(c1ccccc1)cc2
STD InChIKey	PKJBWOWQJHHAHG-UHFFFAOYAK
Melting Points
90.00	Alfa Aesar
91.50	PHYSPROP

4-bromochlorobenzene C6H4BrCl^{2, 3, 64}

mp °C	source
Compound Data
Melting point	66.67 °C	339.82 K
CSID	7518	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	191.453	H bond donors	0	ACD/LogP	3.52
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.63 g/cm³
SMILES	Clc1ccc(Br)cc1
STD InChIKey	NHDODQWIKUYWMW-UHFFFAOYAV
Melting Points
67.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
65.00	Alfa Aesar
68.00	PHYSPROP

4-bromodiphenyl ether C12H9BrO^{3, 64}

mp °C	source
Compound Data
Melting point	18.36 °C	291.51 K
CSID	7284	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	249.1033	H bond donors	0	ACD/LogP	5.11
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.41 g/cm³
SMILES	Brc2ccc(Oc1ccccc1)cc2
STD InChIKey	JDUYPUMQALQRCN-UHFFFAOYAP
Melting Points
18.00	Alfa Aesar
18.72	PHYSPROP

4-bromoisoquinoline C9H6BrN^{3, 64}

mp °C	source
Compound Data
Melting point	41.25 °C	314.40 K
CSID	66385	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	208.0546	H bond donors	0	ACD/LogP	2.98
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.56 g/cm³
SMILES	Brc2c1c(cccc1)cnc2
STD InChIKey	SCRBSGZBTHKAHU-UHFFFAOYAW
Melting Points
41.00	Alfa Aesar
41.50	PHYSPROP

4-bromonitrobenzene C6H4BrNO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	126.33 °C	399.48 K
CSID	21171513	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	202.0055	H bond donors	0	ACD/LogP	2.55
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.72 g/cm³
SMILES	O=[N+]([O-])c1ccc(Br)cc1
STD InChIKey	ZDFBKZUDCQQKAC-UHFFFAOYAB
Melting Points
126.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
126.00	Alfa Aesar
127.00	PHYSPROP

4-bromophenol C6H5BrO^{2, 3, 64, 72}

mp °C	source
Compound Data
Melting point	64.72 °C	337.88 K
CSID	13842573	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	173.0073	H bond donors	1	ACD/LogP	2.49
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.66 g/cm³
SMILES	Oc1ccc(Br)cc1
STD InChIKey	GZFGOTFRPZRKDS-UHFFFAOYAE
Melting Points
66.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
64.00	Alfa Aesar
66.40	PHYSPROP
62.50	Sigma-Aldrich

4-bromophenyl isothiocyanate C7H4BrNS^{3, 64}

mp °C	source
Compound Data
Melting point	59.25 °C	332.40 K
CSID	15317	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	214.0824	H bond donors	0	ACD/LogP	4.03
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.50 g/cm³
SMILES	Brc1ccc(\N=C=S)cc1
STD InChIKey	XQACWEBGSZBLRG-UHFFFAOYAV
Melting Points
58.00	Alfa Aesar
60.50	PHYSPROP

4-bromophenylacetic acid C8H7BrO2^{3, 35, 64}

mp °C	source
Compound Data
Melting point	116.33 °C	389.48 K
CSID	67229	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	215.044	H bond donors	1	ACD/LogP	2.28
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.62 g/cm³
SMILES	Brc1ccc(cc1)CC(=O)O
STD InChIKey	QOWSWEBLNVACCL-UHFFFAOYAS
Melting Points
117.00	Alfa Aesar
116.00	EPISuite-ChemSpider
116.00	PHYSPROP

4-bromopropiophenone C9H9BrO^{3, 64}

mp °C	source
Compound Data
Melting point	47.00 °C	320.15 K
CSID	59691	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	213.0712	H bond donors	0	ACD/LogP	2.96
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.39 g/cm³
SMILES	O=C(c1ccc(Br)cc1)CC
STD InChIKey	UOMOSYFPKGQIKI-UHFFFAOYAL
Melting Points
46.00	Alfa Aesar
48.00	PHYSPROP

4-bromostyrene C8H7Br^{3, 64}

mp °C	source
Compound Data
Melting point	6.35 °C	279.50 K
CSID	15431	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	183.0452	H bond donors	0	ACD/LogP	3.59
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.39 g/cm³
SMILES	Brc1ccc(\C=C)cc1
STD InChIKey	WGGLDBIZIQMEGH-UHFFFAOYAY
Melting Points
5.00	Alfa Aesar
7.70	PHYSPROP

4-bromothiophenol C6H5BrS^{3, 64}

mp °C	source
Compound Data
Melting point	74.00 °C	347.15 K
CSID	59439	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	189.0729	H bond donors	0	ACD/LogP	3.53
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.60 g/cm³
SMILES	Brc1ccc(S)cc1
STD InChIKey	FTBCOQFMQSTCQQ-UHFFFAOYAM
Melting Points
75.00	Alfa Aesar
73.00	PHYSPROP

4-butoxybenzoic acid C11H14O3^{2, 64}

mp °C	source
Compound Data
Melting point	147.75 °C	420.90 K
CSID	65785	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	194.2271	H bond donors	1	ACD/LogP	3.55
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.11 g/cm³
SMILES	O=C(O)c1ccc(OCCCC)cc1
STD InChIKey	LAUFPZPAKULAGB-UHFFFAOYAE
Melting Points
147.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
148.50	PHYSPROP

4-butoxyphenol C10H14O2^{2, 64}

mp °C	source
Compound Data
Melting point	65.25 °C	338.40 K
CSID	28973	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	166.217	H bond donors	1	ACD/LogP	2.90
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.03 g/cm³
SMILES	O(c1ccc(O)cc1)CCCC
STD InChIKey	MBGGFXOXUIDRJD-UHFFFAOYAH
Melting Points
65.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
65.50	PHYSPROP

4-chlor-2-methoxyanilin C7H8ClNO^{2, 64}

mp °C	source
Compound Data
Melting point	51.50 °C	324.65 K
CSID	21159424	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	157.5975	H bond donors	2	ACD/LogP	2.14
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.23 g/cm³
SMILES	Nc1ccc(Cl)cc1OC
STD InChIKey	WOXLPNAOCCIZGP-UHFFFAOYAL
Melting Points
51.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
52.00	PHYSPROP

4-chloro-2-fluoroacetanilide C8H7ClFNO^{3, 22, 23, 64}

mp °C	source
Compound Data
Melting point	156.00 °C	429.15 K
CSID	745600	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	187.5987	H bond donors	1	ACD/LogP	1.43
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.35 g/cm³
SMILES	Clc1cc(F)c(NC(=O)C)cc1
STD InChIKey	GVRKNSAEOVXHOS-UHFFFAOYAV
Melting Points
156.00	Alfa Aesar
155.00	ChemKoo
157.00	ChemNet
Values not used in calculating the average melting point
48.50	PHYSPROP¹
1. clearly out of range JCB

4-chloro-2-methoxybenzoic acid C8H7ClO3^{2, 3}

mp °C	source
Compound Data
Melting point	146.50 °C	419.65 K
CSID	84565	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	186.5924	H bond donors	1	ACD/LogP	2.48
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.35 g/cm³
SMILES	O=C(O)c1c(OC)cc(Cl)cc1
STD InChIKey	UFEYMXHWIHFRBX-UHFFFAOYAL
Melting Points
146.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
147.00	Alfa Aesar

4-chloro-2-methoxyphenol C7H7ClO2^{3, 64}

mp °C	source
Compound Data
Melting point	16.75 °C	289.90 K
CSID	26091	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	158.5823	H bond donors	1	ACD/LogP	2.36
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.28 g/cm³
SMILES	Clc1cc(OC)c(O)cc1
STD InChIKey	FVZQMMMRFNURSH-UHFFFAOYAH
Melting Points
17.00	Alfa Aesar
16.50	PHYSPROP

4-chloro-2-methylphenol C7H7ClO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	48.33 °C	321.48 K
CSID	14165	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	142.5829	H bond donors	1	ACD/LogP	2.89
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.23 g/cm³
SMILES	Clc1cc(c(O)cc1)C
STD InChIKey	RHPUJHQBPORFGV-UHFFFAOYAB
Melting Points
47.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
47.00	Alfa Aesar
51.00	PHYSPROP

4-chloro-2-nitroaniline C6H5ClN2O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	116.75 °C	389.90 K
CSID	6713	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	172.5691	H bond donors	2	ACD/LogP	2.74
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.49 g/cm³
SMILES	Clc1cc([N+]([O-])=O)c(N)cc1
STD InChIKey	PBGKNXWGYQPUJK-UHFFFAOYAL
Melting Points
118.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
116.00	Alfa Aesar
116.50	Oxford University MSDS
116.50	PHYSPROP

4-chloro-2-nitrophenol C6H4ClNO3^{3, 48, 64}

mp °C	source
Compound Data
Melting point	88.17 °C	361.32 K
CSID	6714	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	173.5539	H bond donors	1	ACD/LogP	2.75
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.55 g/cm³
SMILES	Clc1cc([N+]([O-])=O)c(O)cc1
STD InChIKey	NWSIFTLPLKCTSX-UHFFFAOYAR
Melting Points
87.00	Alfa Aesar
89.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
88.50	PHYSPROP

4-chloro-2-nitrotoluene C7H6ClNO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	37.67 °C	310.82 K
CSID	6709	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	171.581	H bond donors	0	ACD/LogP	3.10
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.32 g/cm³
SMILES	Clc1cc([N+]([O-])=O)c(cc1)C
STD InChIKey	SQFLFRQWPBEDHM-UHFFFAOYAL
Melting Points
39.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
36.00	Alfa Aesar
38.00	PHYSPROP

4-chloro-3-methylaniline C7H8ClN^{3, 64}

mp °C	source
Compound Data
Melting point	83.75 °C	356.90 K
CSID	22006	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	141.5981	H bond donors	2	ACD/LogP	2.22
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.18 g/cm³
SMILES	Clc1ccc(N)cc1C
STD InChIKey	HIHCTGNZNHSZPP-UHFFFAOYAB
Melting Points
84.00	Alfa Aesar
83.50	PHYSPROP

4-chloro-3-methylphenol C7H7ClO^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	66.75 °C	339.90 K
CSID	21106018	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	142.5829	H bond donors	1	ACD/LogP	2.89
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.23 g/cm³
SMILES	Oc1ccc(Cl)c(C)c1
STD InChIKey	CFKMVGJGLGKFKI-UHFFFAOYAE
Melting Points
67.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
66.00	Alfa Aesar
67.00	Oxford University MSDS
67.00	PHYSPROP

4-chloro-3-nitroaniline C6H5ClN2O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	102.00 °C	375.15 K
CSID	11967	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	172.5691	H bond donors	2	ACD/LogP	1.98
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.49 g/cm³
SMILES	O=[N+]([O-])c1cc(ccc1Cl)N
STD InChIKey	FOHHWGVAOVDVLP-UHFFFAOYAC
Melting Points
100.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
103.00	Alfa Aesar
103.00	PHYSPROP

4-chloro-3-nitrobenzoic acid C7H4ClNO4^{3, 35, 64}

mp °C	source
Compound Data
Melting point	182.53 °C	455.68 K
CSID	7044	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	201.564	H bond donors	1	ACD/LogP	2.37
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.60 g/cm³
SMILES	O=[N+]([O-])c1cc(ccc1Cl)C(=O)O
STD InChIKey	DFXQXFGFOLXAPO-UHFFFAOYAM
Melting Points
182.00	Alfa Aesar
182.80	EPISuite-ChemSpider
182.80	PHYSPROP

4-chloro-3-nitrobenzonitrile C7H3ClN2O2^{3, 64}

mp °C	source
Compound Data
Melting point	99.50 °C	372.65 K
CSID	13066	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	182.5639	H bond donors	0	ACD/LogP	1.87
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.48 g/cm³
SMILES	c1cc(c(cc1C#N)[N+](=O)[O-])Cl
STD InChIKey	XBLPHYSLHRGMNW-UHFFFAOYAQ
Melting Points
100.00	Alfa Aesar
99.00	PHYSPROP

4-chloro-3-nitrobenzotrifluoride C7H3ClF3NO2^{3, 64}

mp °C	source
Compound Data
Melting point	-2.75 °C	270.40 K
CSID	8151	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	225.5524	H bond donors	0	ACD/LogP	3.02
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.54 g/cm³
SMILES	c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])Cl
STD InChIKey	TZGFQIXRVUHDLE-UHFFFAOYAM
Melting Points
-3.00	Alfa Aesar
-2.50	PHYSPROP

4-chloro-3-sulfamoylbenzoic acid C7H6ClNO4S^{3, 64}

mp °C	source
Compound Data
Melting point	257.50 °C	530.65 K
CSID	13909	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	235.6448	H bond donors	3	ACD/LogP	0.92
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.65 g/cm³
SMILES	O=S(=O)(c1cc(ccc1Cl)C(=O)O)N
STD InChIKey	FHQAWINGVCDTTG-UHFFFAOYAK
Melting Points
258.00	Alfa Aesar
257.00	PHYSPROP

4-chloro-3,5-dimethylphenol C8H9ClO^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	114.75 °C	387.90 K
CSID	21106017	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	156.6095	H bond donors	1	ACD/LogP	3.35
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.18 g/cm³
SMILES	Oc1cc(C)c(Cl)c(C)c1
STD InChIKey	OSDLLIBGSJNGJE-UHFFFAOYAY
Melting Points
115.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
114.00	Alfa Aesar
115.00	Oxford University MSDS
115.00	PHYSPROP

4-chloro-3,5-dinitrobenzonitrile C7H2ClN3O4^{3, 64}

mp °C	source
Compound Data
Melting point	140.88 °C	414.02 K
CSID	15209	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	227.5615	H bond donors	0	ACD/LogP	0.75
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.68 g/cm³
SMILES	O=[N+]([O-])c1cc(C#N)cc([N+]([O-])=O)c1Cl
STD InChIKey	SCGDEDHSPCXGEC-UHFFFAOYAA
Melting Points
141.00	Alfa Aesar
140.75	PHYSPROP

4-chloroacetanilide C8H8ClNO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	178.67 °C	451.82 K
CSID	10411	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	169.6082	H bond donors	1	ACD/LogP	2.05
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.26 g/cm³
SMILES	Clc1ccc(NC(=O)C)cc1
STD InChIKey	GGUOCFNAWIODMF-UHFFFAOYAH
Melting Points
178.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
179.00	Alfa Aesar
179.00	PHYSPROP

4-chloroacetophenone C8H7ClO^{3, 31, 64}

mp °C	source
Compound Data
Melting point	19.00 °C	292.15 K
CSID	13835126	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	154.5936	H bond donors	0	ACD/LogP	2.43
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.16 g/cm³
SMILES	CC(=O)c1ccc(cc1)Cl
STD InChIKey	BUZYGTVTZYSBCU-UHFFFAOYAU
Melting Points
19.00	Alfa Aesar
18.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
20.00	PHYSPROP

4-chloroaniline C6H6ClN^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	71.25 °C	344.40 K
CSID	13869339	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	127.5715	H bond donors	2	ACD/LogP	1.76
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.23 g/cm³
SMILES	Nc1ccc(Cl)cc1
STD InChIKey	QSNSCYSYFYORTR-UHFFFAOYAA
Melting Points
70.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
70.00	Alfa Aesar
72.50	Oxford University MSDS
72.50	PHYSPROP

4-chlorobenzaldehyde C7H5ClO^{2, 3, 3, 61, 64}

mp °C	source
Compound Data
Melting point	46.50 °C	319.65 K
CSID	21106019	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	140.567	H bond donors	0	ACD/LogP	2.21
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.24 g/cm³
SMILES	c1cc(ccc1C=O)Cl
STD InChIKey	AVPYQKSLYISFPO-UHFFFAOYAQ
Melting Points
46.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
46.00	Alfa Aesar
47.00	Alfa Aesar
46.00	Oxford University MSDS
47.50	PHYSPROP

4-chlorobenzamide C7H6ClNO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	175.00 °C	448.15 K
CSID	11587	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	155.5816	H bond donors	2	ACD/LogP	1.51
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	O=C(c1ccc(Cl)cc1)N
STD InChIKey	BLNVISNJTIRAHF-UHFFFAOYAB
Melting Points
173.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
178.00	Alfa Aesar
174.00	PHYSPROP

4-chlorobenzenesulfonamide C6H6ClNO2S^{2, 3}

mp °C	source
Compound Data
Melting point	145.50 °C	418.65 K
CSID	60188	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	191.6353	H bond donors	2	ACD/LogP	0.84
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.47 g/cm³
SMILES	O=S(=O)(c1ccc(Cl)cc1)N
STD InChIKey	HHHDJHHNEURCNV-UHFFFAOYAK
Melting Points
145.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
146.00	Alfa Aesar

4-chlorobenzenesulfonyl chloride C6H4Cl2O2S^{3, 64}

mp °C	source
Compound Data
Melting point	51.50 °C	324.65 K
CSID	7120	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	211.0658	H bond donors	0	ACD/LogP	2.84
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.53 g/cm³
SMILES	O=S(Cl)(=O)c1ccc(Cl)cc1
STD InChIKey	ZLYBFBAHAQEEQQ-UHFFFAOYAF
Melting Points
52.00	Alfa Aesar
51.00	PHYSPROP

4-chlorobenzoic acid C7H5ClO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	241.75 °C	514.90 K
CSID	6079	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	156.5664	H bond donors	1	ACD/LogP	2.65
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.37 g/cm³
SMILES	O=C(O)c1ccc(Cl)cc1
STD InChIKey	XRHGYUZYPHTUJZ-UHFFFAOYAE
Melting Points
240.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
241.00	Alfa Aesar
243.00	Oxford University MSDS
243.00	PHYSPROP

4-chlorobenzonitrile C7H4ClN^{2, 3, 64}

mp °C	source
Compound Data
Melting point	93.00 °C	366.15 K
CSID	11663	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	137.5664	H bond donors	0	ACD/LogP	2.27
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.24 g/cm³
SMILES	c1cc(ccc1C#N)Cl
STD InChIKey	GJNGXPDXRVXSEH-UHFFFAOYAB
Melting Points
92.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
92.00	Alfa Aesar
95.00	PHYSPROP

4-chlorobenzophenone C13H9ClO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	76.50 °C	349.65 K
CSID	8331	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	216.663	H bond donors	0	ACD/LogP	4.33
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2)Cl
STD InChIKey	UGVRJVHOJNYEHR-UHFFFAOYAG
Melting Points
76.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
76.00	Alfa Aesar
77.50	PHYSPROP

4-chlorobenzoyl chloride C7H4Cl2O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	13.67 °C	286.82 K
CSID	8187	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	175.0121	H bond donors	0	ACD/LogP	2.97
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.37 g/cm³
SMILES	O=C(Cl)c1ccc(Cl)cc1
STD InChIKey	RKIDDEGICSMIJA-UHFFFAOYAV
Melting Points
12.00	Alfa Aesar
13.00	Oxford University MSDS
16.00	PHYSPROP

4-chlorobenzyl chloride C7H6Cl2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	29.67 °C	302.82 K
CSID	7437	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	161.0285	H bond donors	0	ACD/LogP	3.08
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.25 g/cm³
SMILES	ClCc1ccc(Cl)cc1
STD InChIKey	JQZAEUFPPSRDOP-UHFFFAOYAV
Melting Points
30.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
28.00	Alfa Aesar
31.00	PHYSPROP

4-chlorobenzyl cyanide C8H6ClN^{2, 3}

mp °C	source
Compound Data
Melting point	30.50 °C	303.65 K
CSID	211145	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	151.5929	H bond donors	0	ACD/LogP	2.04
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.19 g/cm³
SMILES	Clc1ccc(cc1)CC#N
STD InChIKey	IVYMIRMKXZAHRV-UHFFFAOYAK
Melting Points
31.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
30.00	Alfa Aesar

4-chlorobenzyl mercaptan C7H7ClS^{2, 3, 64}

mp °C	source
Compound Data
Melting point	19.50 °C	292.65 K
CSID	72625	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	158.6485	H bond donors	0	ACD/LogP	3.33
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.20 g/cm³
SMILES	Clc1ccc(cc1)CS
STD InChIKey	GKQXPTHQTXCXEV-UHFFFAOYAX
Melting Points
19.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
20.00	Alfa Aesar
19.50	PHYSPROP

4-chlorobiphenyl C12H9Cl^{7, 64}

mp °C	source
Compound Data
Melting point	78.40 °C	351.55 K
CSID	15489	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	188.6529	H bond donors	0	ACD/LogP	4.55
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.13 g/cm³
SMILES	Clc2ccc(c1ccccc1)cc2
STD InChIKey	FPWNLURCHDRMHC-UHFFFAOYAG
Melting Points
78.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
78.80	PHYSPROP

4-chlorodiphenyl sulfone C12H9ClO2S^{3, 64}

mp °C	source
Compound Data
Melting point	93.00 °C	366.15 K
CSID	6369	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	252.7167	H bond donors	0	ACD/LogP	3.30
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.33 g/cm³
SMILES	O=S(=O)(c1ccc(Cl)cc1)c2ccccc2
STD InChIKey	OFCFYWOKHPOXKF-UHFFFAOYAJ
Melting Points
92.00	Alfa Aesar
94.00	PHYSPROP

4-chloroiodobenzene C6H4ClI^{2, 3, 64}

mp °C	source
Compound Data
Melting point	55.33 °C	328.48 K
CSID	13868660	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	238.4534	H bond donors	0	ACD/LogP	3.77
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.93 g/cm³
SMILES	Ic1ccc(Cl)cc1
STD InChIKey	GWQSENYKCGJTRI-UHFFFAOYAR
Melting Points
54.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
55.00	Alfa Aesar
57.00	PHYSPROP

4-chlorophenol C6H5ClO^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	42.95 °C	316.10 K
CSID	13875219	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	128.5563	H bond donors	1	ACD/LogP	2.43
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	Oc1ccc(Cl)cc1
STD InChIKey	WXNZTHHGJRFXKQ-UHFFFAOYAX
Melting Points
44.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
41.00	Alfa Aesar
44.00	Oxford University MSDS
42.80	PHYSPROP

4-chlorophenoxyacetic acid C8H7ClO3^{3, 64}

mp °C	source
Compound Data
Melting point	161.50 °C	434.65 K
CSID	24438	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	186.5924	H bond donors	1	ACD/LogP	2.03
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.37 g/cm³
SMILES	Clc1ccc(OCC(=O)O)cc1
STD InChIKey	SODPIMGUZLOIPE-UHFFFAOYAE
Melting Points
159.00	Alfa Aesar
164.00	PHYSPROP

4-chlorophenyl isothiocyanate C7H4ClNS^{3, 64}

mp °C	source
Compound Data
Melting point	45.50 °C	318.65 K
CSID	15622	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	169.6314	H bond donors	0	ACD/LogP	3.91
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.21 g/cm³
SMILES	Clc1ccc(\N=C=S)cc1
STD InChIKey	MZZVFXMTZTVUFO-UHFFFAOYAL
Melting Points
45.00	Alfa Aesar
46.00	PHYSPROP

4-chlorophenylacetic acid C8H7ClO2^{2, 3, 35, 64}

mp °C	source
Compound Data
Melting point	105.25 °C	378.40 K
CSID	15093	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	170.593	H bond donors	1	ACD/LogP	2.10
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.32 g/cm³
SMILES	Clc1ccc(cc1)CC(=O)O
STD InChIKey	CDPKJZJVTHSESZ-UHFFFAOYAC
Melting Points
103.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
105.00	Alfa Aesar
106.50	EPISuite-ChemSpider
106.50	PHYSPROP

4-chlorophenylmethanol C7H7ClO^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	71.75 °C	344.90 K
CSID	12823	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	142.5829	H bond donors	1	ACD/LogP	1.63
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.24 g/cm³
SMILES	Clc1ccc(cc1)CO
STD InChIKey	PTHGDVCPCZKZKR-UHFFFAOYAC
Melting Points
71.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
70.00	Alfa Aesar
71.00	Oxford University MSDS
75.00	PHYSPROP

4-chloropropiophenone C9H9ClO^{3, 47, 64}

mp °C	source
Compound Data
Melting point	35.93 °C	309.08 K
CSID	21278	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	168.6202	H bond donors	0	ACD/LogP	2.88
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.13 g/cm³
SMILES	O=C(c1ccc(Cl)cc1)CC
STD InChIKey	ADCYRBXQAJXJTD-UHFFFAOYAE
Melting Points
35.00	Alfa Aesar
35.50	IUCr
37.30	PHYSPROP

4-chlororesorcinol C6H5ClO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	106.75 °C	379.90 K
CSID	1668	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	144.5557	H bond donors	2	ACD/LogP	1.67
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.47 g/cm³
SMILES	Clc1ccc(O)cc1O
STD InChIKey	JQVAPEJNIZULEK-UHFFFAOYAA
Melting Points
106.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
107.00	Alfa Aesar
107.00	Oxford University MSDS
107.00	PHYSPROP

4-cumylphenol C15H16O^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	72.12 °C	345.27 K
CSID	11249	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	212.2869	H bond donors	1	ACD/LogP	4.17
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.05 g/cm³
SMILES	Oc1ccc(cc1)C(c2ccccc2)(C)C
STD InChIKey	QBDSZLJBMIMQRS-UHFFFAOYAW
Melting Points
70.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
72.00	Alfa Aesar
71.50	Oxford University MSDS
75.00	PHYSPROP

4-cyanoacetanilide C9H8N2O^{3, 64}

mp °C	source
Compound Data
Melting point	206.00 °C	479.15 K
CSID	34195	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	160.1726	H bond donors	1	ACD/LogP	1.37
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.16 g/cm³
SMILES	O=C(Nc1ccc(C#N)cc1)C
STD InChIKey	UFKRTEWFEYWIHD-UHFFFAOYAT
Melting Points
205.00	Alfa Aesar
207.00	PHYSPROP

4-cyanobenzaldehyde C8H5NO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	101.17 °C	374.32 K
CSID	59433	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	131.1314	H bond donors	0	ACD/LogP	1.30
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.15 g/cm³
SMILES	N#Cc1ccc(C=O)cc1
STD InChIKey	WZWIQYMTQZCSKI-UHFFFAOYAA
Melting Points
102.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
101.00	Alfa Aesar
100.50	PHYSPROP

4-cyanobenzamide C8H6N2O^{3, 7}

mp °C	source
Compound Data
Melting point	225.50 °C	498.65 K
CSID	68899	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	146.146	H bond donors	2	ACD/LogP	0.48
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.24 g/cm³
SMILES	N#Cc1ccc(C(=O)N)cc1
STD InChIKey	FUKWTMJZHKZKFA-UHFFFAOYAG
Melting Points
227.00	Alfa Aesar
224.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

4-cyanopyridine C6H4N2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	77.67 °C	350.82 K
CSID	7225	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	104.1094	H bond donors	0	ACD/LogP	0.41
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.12 g/cm³
SMILES	N#Cc1ccncc1
STD InChIKey	GPHQHTOMRSGBNZ-UHFFFAOYAF
Melting Points
78.00	Alfa Aesar
76.00	Oxford University MSDS
79.00	PHYSPROP

4-cyclohexylaniline C12H17N^{2, 3, 64}

mp °C	source
Compound Data
Melting point	53.83 °C	326.98 K
CSID	72918	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	175.2701	H bond donors	2	ACD/LogP	3.46
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.01 g/cm³
SMILES	c1cc(ccc1N)C2CCCCC2
STD InChIKey	JLNMBIKJQAKQBH-UHFFFAOYAC
Melting Points
53.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
54.00	Alfa Aesar
54.50	PHYSPROP

4-decylaniline C16H27N^{3, 64}

mp °C	source
Compound Data
Melting point	24.50 °C	297.65 K
CSID	83338	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	233.3923	H bond donors	2	ACD/LogP	6.18
Phase 25 °C	liquid/gas	Rotatable bonds	10	Predicted density	0.91 g/cm³
SMILES	Nc1ccc(cc1)CCCCCCCCCC
STD InChIKey	WGENWPANMZLPIH-UHFFFAOYAC
Melting Points
24.00	Alfa Aesar
25.00	PHYSPROP

4-diethylaminobenzaldehyde C11H15NO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	40.33 °C	313.48 K
CSID	60462	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	177.2429	H bond donors	0	ACD/LogP	2.87
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.03 g/cm³
SMILES	O=Cc1ccc(N(CC)CC)cc1
STD InChIKey	MNFZZNNFORDXSV-UHFFFAOYAA
Melting Points
40.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
40.00	Alfa Aesar
41.00	PHYSPROP

4-dimethylaminobenzophenone C15H15NO^{3, 64}

mp °C	source
Compound Data
Melting point	90.75 °C	363.90 K
CSID	10284	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	225.2857	H bond donors	0	ACD/LogP	3.52
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.10 g/cm³
SMILES	O=C(c1ccc(N(C)C)cc1)c2ccccc2
STD InChIKey	BEUGBYXJXMVRFO-UHFFFAOYAL
Melting Points
89.00	Alfa Aesar
92.50	PHYSPROP

4-dimethylaminopyridine C7H10N2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	111.67 °C	384.82 K
CSID	13646	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	122.1677	H bond donors	0	ACD/LogP	1.34
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.01 g/cm³
SMILES	n1ccc(N(C)C)cc1
STD InChIKey	VHYFNPMBLIVWCW-UHFFFAOYAL
Melting Points
112.00	Alfa Aesar
111.00	Oxford University MSDS
112.00	PHYSPROP

4-ethoxy-3-methoxybenzaldehyde C10H12O3^{3, 64}

mp °C	source
Compound Data
Melting point	62.75 °C	335.90 K
CSID	60464	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	180.2005	H bond donors	0	ACD/LogP	2.14
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.09 g/cm³
SMILES	O=Cc1cc(OC)c(OCC)cc1
STD InChIKey	BERFDQAMXIBOHM-UHFFFAOYAQ
Melting Points
61.00	Alfa Aesar
64.50	PHYSPROP

4-ethoxyacetophenone C10H12O2^{3, 7}

mp °C	source
Compound Data
Melting point	38.00 °C	311.15 K
CSID	65704	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	164.2011	H bond donors	0	ACD/LogP	2.27
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.02 g/cm³
SMILES	O=C(c1ccc(OCC)cc1)C
STD InChIKey	YJFNFQHMQJCPRG-UHFFFAOYAX
Melting Points
37.00	Alfa Aesar
39.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

4-ethoxyaniline C8H11NO^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	3.10 °C	276.25 K
CSID	21106155	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	137.179	H bond donors	2	ACD/LogP	1.28
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.04 g/cm³
SMILES	CCOc1ccc(N)cc1
STD InChIKey	IMPPGHMHELILKG-UHFFFAOYAH
Melting Points
4.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
3.00	Alfa Aesar
3.00	Oxford University MSDS
2.40	PHYSPROP

4-ethoxybenzaldehyde C9H10O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	13.83 °C	286.98 K
CSID	21105889	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	150.1745	H bond donors	0	ACD/LogP	2.23
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.06 g/cm³
SMILES	CCOc1ccc(cc1)C=O
STD InChIKey	JRHHJNMASOIRDS-UHFFFAOYAT
Melting Points
14.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
14.00	Alfa Aesar
13.50	PHYSPROP

4-ethoxybenzonitrile C9H9NO^{3, 64}

mp °C	source
Compound Data
Melting point	61.75 °C	334.90 K
CSID	124526	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	147.1739	H bond donors	0	ACD/LogP	2.40
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.05 g/cm³
SMILES	N#Cc1ccc(OCC)cc1
STD InChIKey	PJRLUGQMEZZDIY-UHFFFAOYAE
Melting Points
62.00	Alfa Aesar
61.50	PHYSPROP

4-ethoxyphenol C8H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	66.25 °C	339.40 K
CSID	11651	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	138.1638	H bond donors	1	ACD/LogP	1.86
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.08 g/cm³
SMILES	CCOc1ccc(cc1)O
STD InChIKey	LKVFCSWBKOVHAH-UHFFFAOYAY
Melting Points
66.00	Alfa Aesar
66.50	PHYSPROP

4-ethoxyphenylacetic acid C10H12O3^{3, 64}

mp °C	source
Compound Data
Melting point	88.75 °C	361.90 K
CSID	70988	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	180.2005	H bond donors	1	ACD/LogP	1.95
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.14 g/cm³
SMILES	O=C(O)Cc1ccc(OCC)cc1
STD InChIKey	ZVVWZNFSMIFGEP-UHFFFAOYAB
Melting Points
89.00	Alfa Aesar
88.50	PHYSPROP

4-ethylaniline C8H11N^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-4.93 °C	268.22 K
CSID	21106525	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	121.1796	H bond donors	2	ACD/LogP	1.93
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.97 g/cm³
SMILES	CCc1ccc(N)cc1
STD InChIKey	HRXZRAXKKNUKRF-UHFFFAOYAA
Melting Points
-5.00	Alfa Aesar
-5.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-4.80	PHYSPROP

4-ethylbenzoic acid C9H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	112.75 °C	385.90 K
CSID	11589	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	150.1745	H bond donors	1	ACD/LogP	2.89
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.11 g/cm³
SMILES	O=C(O)c1ccc(cc1)CC
STD InChIKey	ZQVKTHRQIXSMGY-UHFFFAOYAV
Melting Points
113.00	Alfa Aesar
112.50	PHYSPROP

4-ethylmorpholine C6H13NO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-63.33 °C	209.82 K
CSID	7244	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	115.1735	H bond donors	0	ACD/LogP	0.20
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.91 g/cm³
SMILES	O1CCN(CC)CC1
STD InChIKey	HVCNXQOWACZAFN-UHFFFAOYAU
Melting Points
-63.00	Alfa Aesar
-63.00	Oxford University MSDS
-64.00	PHYSPROP

4-ethylphenol C8H10O^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	44.62 °C	317.77 K
CSID	28982	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	122.1644	H bond donors	1	ACD/LogP	2.47
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.01 g/cm³
SMILES	Oc1ccc(cc1)CC
STD InChIKey	HXDOZKJGKXYMEW-UHFFFAOYAF
Melting Points
43.00	Alfa Aesar
47.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
43.50	Oxford University MSDS
45.00	PHYSPROP

4-ethylpyridine C7H9N^{3, 64}

mp °C	source
Compound Data
Melting point	-90.75 °C	182.40 K
CSID	21106560	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	107.1531	H bond donors	0	ACD/LogP	1.72
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.93 g/cm³
SMILES	CCc1ccncc1
STD InChIKey	VJXRKZJMGVSXPX-UHFFFAOYAD
Melting Points
-91.00	Alfa Aesar
-90.50	PHYSPROP

4-ethyltoluene C9H12^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-62.10 °C	211.05 K
CSID	11660	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	120.1916	H bond donors	0	ACD/LogP	3.67
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.87 g/cm³
SMILES	c1cc(ccc1CC)C
STD InChIKey	JRLPEMVDPFPYPJ-UHFFFAOYAO
Melting Points
-62.00	Alfa Aesar
-62.00	American Petroleum Institute. Research Project 44; Selected ...
-62.30	PHYSPROP

4-fluoro-2-nitrophenol C6H4FNO3^{3, 48}

mp °C	source
Compound Data
Melting point	74.00 °C	347.15 K
CSID	120011	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	157.0993	H bond donors	1	ACD/LogP	1.90
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.51 g/cm³
SMILES	O=[N+]([O-])c1cc(F)ccc1O
STD InChIKey	ZHRLVDHMIJDWSS-UHFFFAOYAS
Melting Points
75.00	Alfa Aesar
73.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

4-fluoro-2-nitrotoluene C7H6FNO2^{3, 64}

mp °C	source
Compound Data
Melting point	26.50 °C	299.65 K
CSID	61280	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	155.1264	H bond donors	0	ACD/LogP	2.36
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.27 g/cm³
SMILES	Fc1cc([N+]([O-])=O)c(cc1)C
STD InChIKey	SKWTUNAAJNDEIK-UHFFFAOYAG
Melting Points
26.00	Alfa Aesar
27.00	PHYSPROP

4-fluoro-3-nitroaniline C6H5FN2O2^{3, 64}

mp °C	source
Compound Data
Melting point	96.75 °C	369.90 K
CSID	61087	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	156.1145	H bond donors	2	ACD/LogP	1.27
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.45 g/cm³
SMILES	O=[N+]([O-])c1c(F)ccc(N)c1
STD InChIKey	LLIOADBCFIXIEU-UHFFFAOYAJ
Melting Points
96.00	Alfa Aesar
97.50	PHYSPROP

4-fluoroaniline C6H6FN^{3, 64}

mp °C	source
Compound Data
Melting point	-1.40 °C	271.75 K
CSID	9349	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	111.1169	H bond donors	2	ACD/LogP	1.15
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.16 g/cm³
SMILES	Fc1ccc(N)cc1
STD InChIKey	KRZCOLNOCZKSDF-UHFFFAOYAY
Melting Points
-2.00	Alfa Aesar
-0.80	PHYSPROP

4-fluorobenzamide C7H6FNO^{3, 64}

mp °C	source
Compound Data
Melting point	155.75 °C	428.90 K
CSID	64644	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	139.127	H bond donors	2	ACD/LogP	0.91
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.24 g/cm³
SMILES	O=C(c1ccc(F)cc1)N
STD InChIKey	VNDHYTGVCGVETQ-UHFFFAOYAF
Melting Points
156.00	Alfa Aesar
155.50	PHYSPROP

4-fluorobenzonitrile C7H4FN^{3, 64}

mp °C	source
Compound Data
Melting point	35.40 °C	308.55 K
CSID	13861	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	121.1118	H bond donors	0	ACD/LogP	1.70
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.15 g/cm³
SMILES	N#Cc1ccc(F)cc1
STD InChIKey	AEKVBBNGWBBYLL-UHFFFAOYAJ
Melting Points
36.00	Alfa Aesar
34.80	PHYSPROP

4-fluorobenzotrifluoride C7H4F4^{3, 64}

mp °C	source
Compound Data
Melting point	-41.85 °C	231.30 K
CSID	61190	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	164.1003	H bond donors	0	ACD/LogP	2.96
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.29 g/cm³
SMILES	FC(F)(F)c1ccc(F)cc1
STD InChIKey	UNNNAIWPDLRVRN-UHFFFAOYAF
Melting Points
-42.00	Alfa Aesar
-41.70	PHYSPROP

4-fluorobenzoyl chloride C7H4ClFO^{3, 64}

mp °C	source
Compound Data
Melting point	9.50 °C	282.65 K
CSID	61196	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	158.5575	H bond donors	0	ACD/LogP	2.43
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.32 g/cm³
SMILES	O=C(Cl)c1ccc(F)cc1
STD InChIKey	CZKLEJHVLCMVQR-UHFFFAOYAL
Melting Points
10.00	Alfa Aesar
9.00	PHYSPROP

4-fluorobiphenyl C12H9F^{3, 64}

mp °C	source
Compound Data
Melting point	74.10 °C	347.25 K
CSID	9089	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	172.1983	H bond donors	0	ACD/LogP	3.91
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.08 g/cm³
SMILES	Fc2ccc(c1ccccc1)cc2
STD InChIKey	RUYZJEIKQYLEGZ-UHFFFAOYAQ
Melting Points
74.00	Alfa Aesar
74.20	PHYSPROP

4-fluorophenol C6H5FO^{3, 61, 64, 72, 72}

mp °C	source
Compound Data
Melting point	46.10 °C	319.25 K
CSID	9350	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	112.1017	H bond donors	1	ACD/LogP	1.77
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.22 g/cm³
SMILES	Fc1ccc(O)cc1
STD InChIKey	RHMPLDJJXGPMEX-UHFFFAOYAV
Melting Points
46.00	Alfa Aesar
45.50	Oxford University MSDS
48.00	PHYSPROP
44.50	Sigma-Aldrich
46.50	Sigma-Aldrich

4-fluorophenoxyacetic acid C8H7FO3^{3, 64}

mp °C	source
Compound Data
Melting point	104.62 °C	377.77 K
CSID	61199	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	170.1378	H bond donors	1	ACD/LogP	1.47
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.32 g/cm³
SMILES	Fc1ccc(OCC(=O)O)cc1
STD InChIKey	ZBIULCVFFJJYTN-UHFFFAOYAV
Melting Points
105.00	Alfa Aesar
104.25	PHYSPROP

4-fluorophenyl isothiocyanate C7H4FNS^{3, 64}

mp °C	source
Compound Data
Melting point	26.50 °C	299.65 K
CSID	14507	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	153.1768	H bond donors	0	ACD/LogP	3.28
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.15 g/cm³
SMILES	Fc1ccc(\N=C=S)cc1
STD InChIKey	NFIUJHJMCQQYDL-UHFFFAOYAS
Melting Points
26.00	Alfa Aesar
27.00	PHYSPROP

4-fluorophenylacetic acid C8H7FO2^{3, 64}

mp °C	source
Compound Data
Melting point	84.50 °C	357.65 K
CSID	9454	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	154.1384	H bond donors	1	ACD/LogP	1.56
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.27 g/cm³
SMILES	Fc1ccc(cc1)CC(=O)O
STD InChIKey	MGKPFALCNDRSQD-UHFFFAOYAI
Melting Points
83.00	Alfa Aesar
86.00	PHYSPROP

4-fluorostyrene C8H7F^{3, 64}

mp °C	source
Compound Data
Melting point	-35.25 °C	237.90 K
CSID	61200	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	122.1396	H bond donors	0	ACD/LogP	2.71
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.02 g/cm³
SMILES	Fc1ccc(\C=C)cc1
STD InChIKey	JWVTWJNGILGLAT-UHFFFAOYAH
Melting Points
-36.00	Alfa Aesar
-34.50	PHYSPROP

4-formylbenzoic acid C8H6O3^{2, 3}

mp °C	source
Compound Data
Melting point	246.00 °C	519.15 K
CSID	11591	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	150.1314	H bond donors	1	ACD/LogP	1.76
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.32 g/cm³
SMILES	O=C(O)c1ccc(C=O)cc1
STD InChIKey	GOUHYARYYWKXHS-UHFFFAOYAP
Melting Points
247.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
245.00	Alfa Aesar

4-heptanol C7H16O^{64, 82}

mp °C	source
Compound Data
Melting point	-41.60 °C	231.55 K
CSID	11029	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	116.2013	H bond donors	1	ACD/LogP	2.29
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.82 g/cm³
SMILES	OC(CCC)CCC
STD InChIKey	YVBCULSIZWMTFY-UHFFFAOYAT
Melting Points
-41.20	PHYSPROP
-42.00	Wilhoit R. C. Physical and Thermodynamic Properties of Aliph...

4-hexylbenzene-1,3-diol C12H18O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	66.33 °C	339.48 K
CSID	21106121	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	194.2701	H bond donors	2	ACD/LogP	3.88
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.05 g/cm³
SMILES	Oc1cc(O)ccc1CCCCCC
STD InChIKey	WFJIVOKAWHGMBH-UHFFFAOYAH
Melting Points
66.00	Alfa Aesar
65.00	Oxford University MSDS
68.00	PHYSPROP

4-hydroxy-1-methylpiperidine C6H13NO^{3, 64}

mp °C	source
Compound Data
Melting point	28.50 °C	301.65 K
CSID	59438	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	115.1735	H bond donors	1	ACD/LogP	-0.52
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.00 g/cm³
SMILES	OC1CCN(C)CC1
STD InChIKey	BAUWRHPMUVYFOD-UHFFFAOYAG
Melting Points
28.00	Alfa Aesar
29.00	PHYSPROP

4-hydroxy-3-methoxybenzonitrile C8H7NO2^{3, 64}

mp °C	source
Compound Data
Melting point	86.50 °C	359.65 K
CSID	70511	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	149.1467	H bond donors	1	ACD/LogP	1.18
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.24 g/cm³
SMILES	N#Cc1cc(OC)c(O)cc1
STD InChIKey	QJRWLNLUIAJTAD-UHFFFAOYAP
Melting Points
87.00	Alfa Aesar
86.00	PHYSPROP

4-hydroxy-3-nitrobenzaldehyde C7H5NO4^{3, 64}

mp °C	source
Compound Data
Melting point	141.50 °C	414.65 K
CSID	17162	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	167.1189	H bond donors	1	ACD/LogP	2.00
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.50 g/cm³
SMILES	O=[N+]([O-])c1cc(ccc1O)C=O
STD InChIKey	YTHJCZRFJGXPTL-UHFFFAOYAA
Melting Points
142.00	Alfa Aesar
141.00	PHYSPROP

4-hydroxyacetophenone C8H8O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	108.17 °C	381.32 K
CSID	7189	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	136.1479	H bond donors	1	ACD/LogP	1.42
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.14 g/cm³
SMILES	O=C(c1ccc(O)cc1)C
STD InChIKey	TXFPEBPIARQUIG-UHFFFAOYAU
Melting Points
108.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
107.00	Alfa Aesar
109.50	PHYSPROP

4-hydroxybenzaldehyde C7H6O2^{3, 3, 64}

mp °C	source
Compound Data
Melting point	117.33 °C	390.48 K
CSID	123	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	122.1213	H bond donors	1	ACD/LogP	1.39
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.23 g/cm³
SMILES	O=Cc1ccc(O)cc1
STD InChIKey	RGHHSNMVTDWUBI-UHFFFAOYAN
Melting Points
118.00	Alfa Aesar
117.00	Alfa Aesar
117.00	PHYSPROP

4-hydroxybenzamide C7H7NO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	161.17 °C	434.32 K
CSID	58563	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	137.136	H bond donors	3	ACD/LogP	0.25
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.29 g/cm³
SMILES	O=C(c1ccc(O)cc1)N
STD InChIKey	QXSAKPUBHTZHKW-UHFFFAOYAO
Melting Points
161.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
161.00	Alfa Aesar
161.50	PHYSPROP

4-hydroxybenzoic acid C7H6O3^{2, 3, 35, 64}

mp °C	source
Compound Data
Melting point	215.25 °C	488.40 K
CSID	132	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	138.1207	H bond donors	2	ACD/LogP	1.40
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.38 g/cm³
SMILES	c1cc(ccc1C(=O)O)O
STD InChIKey	FJKROLUGYXJWQN-UHFFFAOYAQ
Melting Points
217.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
215.00	Alfa Aesar
214.50	EPISuite-ChemSpider
214.50	PHYSPROP

4-hydroxybenzonitrile C7H5NO^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	111.75 °C	384.90 K
CSID	12478	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	119.1207	H bond donors	1	ACD/LogP	1.60
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.22 g/cm³
SMILES	N#Cc1ccc(O)cc1
STD InChIKey	CVNOWLNNPYYEOH-UHFFFAOYAK
Melting Points
112.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
112.00	Alfa Aesar
111.50	Oxford University MSDS
111.50	PHYSPROP

4-hydroxybenzyl cyanide C8H7NO^{2, 3, 7}

mp °C	source
Compound Data
Melting point	69.67 °C	342.82 K
CSID	24729	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	133.1473	H bond donors	1	ACD/LogP	0.71
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	N#CCc1ccc(O)cc1
STD InChIKey	AYKYOOPFBCOXSL-UHFFFAOYAG
Melting Points
71.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
69.00	Alfa Aesar
69.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

4-hydroxydiphenylamine C12H11NO^{3, 64}

mp °C	source
Compound Data
Melting point	71.00 °C	344.15 K
CSID	21111849	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	185.2218	H bond donors	2	ACD/LogP	2.82
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.20 g/cm³
SMILES	Oc2ccc(Nc1ccccc1)cc2
STD InChIKey	JTTMYKSFKOOQLP-UHFFFAOYAT
Melting Points
69.00	Alfa Aesar
73.00	PHYSPROP

4-hydroxyindole C8H7NO^{3, 64}

mp °C	source
Compound Data
Melting point	99.00 °C	372.15 K
CSID	67953	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	133.1473	H bond donors	2	ACD/LogP	1.41
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.33 g/cm³
SMILES	c1cc2c(cc[nH]2)c(c1)O
STD InChIKey	NLMQHXUGJIAKTH-UHFFFAOYAU
Melting Points
98.00	Alfa Aesar
100.00	PHYSPROP

4-hydroxyphenylacetic acid C8H8O3^{3, 35, 64}

mp °C	source
Compound Data
Melting point	151.00 °C	424.15 K
CSID	124	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	152.1473	H bond donors	2	ACD/LogP	0.77
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.32 g/cm³
SMILES	O=C(O)Cc1ccc(O)cc1
STD InChIKey	XQXPVVBIMDBYFF-UHFFFAOYAR
Melting Points
149.00	Alfa Aesar
152.00	EPISuite-ChemSpider
152.00	PHYSPROP

4-hydroxypyridine C5H5NO^{3, 64}

mp °C	source
Compound Data
Melting point	147.40 °C	420.55 K
CSID	11787	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	95.0993	H bond donors	1	ACD/LogP	-0.99
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.11 g/cm³
SMILES	O=C\1\C=C/N/C=C/1
STD InChIKey	GCNTZFIIOFTKIY-UHFFFAOYAB
Melting Points
145.00	Alfa Aesar
149.80	PHYSPROP

4-hydroxyquinazoline C8H6N2O^{3, 64}

mp °C	source
Compound Data
Melting point	217.75 °C	490.90 K
CSID	56797	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	146.146	H bond donors	1	ACD/LogP	0.77
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.31 g/cm³
SMILES	O=C2\N=C/Nc1ccccc12
STD InChIKey	QMNUDYFKZYBWQX-UHFFFAOYAB
Melting Points
218.00	Alfa Aesar
217.50	PHYSPROP

4-iodoacetophenone C8H7IO^{3, 47, 47, 64}

mp °C	source
Compound Data
Melting point	84.80 °C	357.95 K
CSID	65701	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	246.045	H bond donors	0	ACD/LogP	2.87
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.72 g/cm³
SMILES	O=C(c1ccc(I)cc1)C
STD InChIKey	JZJWCDQGIPQBAO-UHFFFAOYAH
Melting Points
83.00	Alfa Aesar
84.85	IUCr
85.35	IUCr
86.00	PHYSPROP

4-iodoanisole C7H7IO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	51.00 °C	324.15 K
CSID	62877	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	234.0343	H bond donors	0	ACD/LogP	3.39
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.73 g/cm³
SMILES	Ic1ccc(OC)cc1
STD InChIKey	SYSZENVIJHPFNL-UHFFFAOYAO
Melting Points
50.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
50.00	Alfa Aesar
53.00	PHYSPROP

4-iodobenzaldehyde C7H5IO^{3, 7}

mp °C	source
Compound Data
Melting point	77.50 °C	350.65 K
CSID	87265	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	232.0185	H bond donors	0	ACD/LogP	2.83
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.88 g/cm³
SMILES	O=Cc1ccc(I)cc1
STD InChIKey	NIEBHDXUIJSHSL-UHFFFAOYAV
Melting Points
77.00	Alfa Aesar
78.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

4-iodobenzoic acid C7H5IO2^{2, 35, 64}

mp °C	source
Compound Data
Melting point	271.00 °C	544.15 K
CSID	11588	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	248.0179	H bond donors	1	ACD/LogP	3.02
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.00 g/cm³
SMILES	O=C(O)c1ccc(I)cc1
STD InChIKey	GHICCUXQJBDNRN-UHFFFAOYAH
Melting Points
273.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
270.00	EPISuite-ChemSpider
270.00	PHYSPROP

4-iodobenzonitrile C7H4IN^{3, 7}

mp °C	source
Compound Data
Melting point	125.50 °C	398.65 K
CSID	68939	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	229.0178	H bond donors	0	ACD/LogP	2.68
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.91 g/cm³
SMILES	N#Cc1ccc(I)cc1
STD InChIKey	XOKDXPVXJWTSRM-UHFFFAOYAU
Melting Points
126.00	Alfa Aesar
125.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

4-iodobiphenyl C12H9I^{3, 7, 64}

mp °C	source
Compound Data
Melting point	113.17 °C	386.32 K
CSID	14585	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	280.1043	H bond donors	0	ACD/LogP	5.18
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.58 g/cm³
SMILES	Ic2ccc(c1ccccc1)cc2
STD InChIKey	NXYICUMSYKIABQ-UHFFFAOYAY
Melting Points
112.00	Alfa Aesar
114.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
113.50	PHYSPROP

4-iodophenetole C8H9IO^{3, 64}

mp °C	source
Compound Data
Melting point	28.50 °C	301.65 K
CSID	191427	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	248.0609	H bond donors	0	ACD/LogP	3.92
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.63 g/cm³
SMILES	Ic1ccc(OCC)cc1
STD InChIKey	VSIIHWOJPSSIDI-UHFFFAOYAA
Melting Points
28.00	Alfa Aesar
29.00	PHYSPROP

4-iodophenol C6H5IO^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	93.12 °C	366.27 K
CSID	10432	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	220.0078	H bond donors	1	ACD/LogP	2.99
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.00 g/cm³
SMILES	c1cc(ccc1O)I
STD InChIKey	VSMDINRNYYEDRN-UHFFFAOYAR
Melting Points
94.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
93.00	Alfa Aesar
92.00	Oxford University MSDS
93.50	PHYSPROP

4-isopropylbenzoic acid C10H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	118.25 °C	391.40 K
CSID	10363	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	164.2011	H bond donors	1	ACD/LogP	3.23
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.08 g/cm³
SMILES	O=C(O)c1ccc(cc1)C(C)C
STD InChIKey	CKMXAIVXVKGGFM-UHFFFAOYAY
Melting Points
119.00	Alfa Aesar
117.50	PHYSPROP

4-isopropylbenzyl alcohol C10H14O^{3, 64}

mp °C	source
Compound Data
Melting point	27.50 °C	300.65 K
CSID	21105932	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	150.2176	H bond donors	1	ACD/LogP	2.37
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	0.98 g/cm³
SMILES	OCc1ccc(cc1)C(C)C
STD InChIKey	OIGWAXDAPKFNCQ-UHFFFAOYAM
Melting Points
27.00	Alfa Aesar
28.00	PHYSPROP

4-isopropylphenol C9H12O^{2, 2, 3, 64, 72}

mp °C	source
Compound Data
Melting point	60.66 °C	333.81 K
CSID	7185	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	136.191	H bond donors	1	ACD/LogP	2.82
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.99 g/cm³
SMILES	Oc1ccc(cc1)C(C)C
STD InChIKey	YQUQWHNMBPIWGK-UHFFFAOYAX
Melting Points
60.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
61.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
60.00	Alfa Aesar
62.30	PHYSPROP
60.00	Sigma-Aldrich

4-methoxy-1-naphthaldehyde C12H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	34.40 °C	307.55 K
CSID	76852	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	186.2066	H bond donors	0	ACD/LogP	2.93
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	O=Cc2c1ccccc1c(OC)cc2
STD InChIKey	MVXMNHYVCLMLDD-UHFFFAOYAE
Melting Points
34.00	Alfa Aesar
34.80	PHYSPROP

4-methoxy-2-nitroaniline C7H8N2O3^{3, 64}

mp °C	source
Compound Data
Melting point	125.50 °C	398.65 K
CSID	60158	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	168.15	H bond donors	2	ACD/LogP	1.94
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.32 g/cm³
SMILES	[O-][N+](=O)c1c(ccc(OC)c1)N
STD InChIKey	QFMJFXFXQAFGBO-UHFFFAOYAL
Melting Points
127.00	Alfa Aesar
124.00	PHYSPROP

4-methoxyacetanilide C9H11NO2^{3, 64}

mp °C	source
Compound Data
Melting point	129.00 °C	402.15 K
CSID	5622	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	165.1891	H bond donors	1	ACD/LogP	1.09
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.13 g/cm³
SMILES	O=C(Nc1ccc(OC)cc1)C
STD InChIKey	XVAIDCNLVLTVFM-UHFFFAOYAL
Melting Points
127.00	Alfa Aesar
131.00	PHYSPROP

4-methoxyacetophenone C9H10O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	38.17 °C	311.32 K
CSID	13835344	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	150.1745	H bond donors	0	ACD/LogP	1.74
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.03 g/cm³
SMILES	COc1ccc(cc1)C(C)=O
STD InChIKey	NTPLXRHDUXRPNE-UHFFFAOYAX
Melting Points
38.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
38.00	Alfa Aesar
38.50	PHYSPROP

4-methoxyaniline C7H9NO^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	57.80 °C	330.95 K
CSID	13869414	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	123.1525	H bond donors	2	ACD/LogP	0.94
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.06 g/cm³
SMILES	COc1ccc(cc1)N
STD InChIKey	BHAAPTBBJKJZER-UHFFFAOYAR
Melting Points
59.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
58.00	Alfa Aesar
57.00	Oxford University MSDS
57.20	PHYSPROP

4-methoxybenzaldehyde C8H8O2^{2, 3, 3, 64}

mp °C	source
Compound Data
Melting point	0.25 °C	273.40 K
CSID	21105937	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	136.1479	H bond donors	0	ACD/LogP	1.70
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.09 g/cm³
SMILES	COc1ccc(C=O)cc1
STD InChIKey	ZRSNZINYAWTAHE-UHFFFAOYAA
Melting Points
-1.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
1.00	Alfa Aesar
1.00	Alfa Aesar
0.00	PHYSPROP

4-methoxybenzamide C8H9NO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	165.83 °C	438.98 K
CSID	10256859	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	151.1626	H bond donors	2	ACD/LogP	0.81
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.14 g/cm³
SMILES	COc1ccc(cc1)C(N)=O
STD InChIKey	GUCPYIYFQVTFSI-UHFFFAOYAG
Melting Points
165.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
166.00	Alfa Aesar
166.50	PHYSPROP

4-methoxybenzoic acid C8H8O3^{2, 3, 32, 35, 61, 64}

mp °C	source
Compound Data
Melting point	184.42 °C	457.57 K
CSID	10181338	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	152.1473	H bond donors	1	ACD/LogP	1.96
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	COc1ccc(cc1)C(O)=O
STD InChIKey	ZEYHEAKUIGZSGI-UHFFFAOYAA
Melting Points
184.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
184.00	Alfa Aesar
185.00	DrugBank
185.00	EPISuite-ChemSpider
183.50	Oxford University MSDS
185.00	PHYSPROP

4-methoxybenzoic anhydride C16H14O5^{3, 64}

mp °C	source
Compound Data
Melting point	95.75 °C	368.90 K
CSID	63122	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	286.2794	H bond donors	0	ACD/LogP	3.35
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.22 g/cm³
SMILES	O=C(OC(=O)c1ccc(OC)cc1)c2ccc(OC)cc2
STD InChIKey	YGMHIBLUWGDWKP-UHFFFAOYAW
Melting Points
97.00	Alfa Aesar
94.50	PHYSPROP

4-methoxybenzonitrile C8H7NO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	59.83 °C	332.98 K
CSID	21112332	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	133.1473	H bond donors	0	ACD/LogP	1.87
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.08 g/cm³
SMILES	COc1ccc(C#N)cc1
STD InChIKey	XDJAAZYHCCRJOK-UHFFFAOYAA
Melting Points
59.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
59.00	Alfa Aesar
61.50	PHYSPROP

4-methoxybenzophenone C14H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	61.75 °C	334.90 K
CSID	62361	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	212.2439	H bond donors	0	ACD/LogP	3.23
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.11 g/cm³
SMILES	O=C(c1ccc(OC)cc1)c2ccccc2
STD InChIKey	SWFHGTMLYIBPPA-UHFFFAOYAU
Melting Points
62.00	Alfa Aesar
61.50	PHYSPROP

4-methoxybenzophenone C10H12O^{3, 64}

mp °C	source
Compound Data
Melting point	-0.15 °C	273.00 K
CSID	62359	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	148.2017	H bond donors	0	ACD/LogP	2.54
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.96 g/cm³
SMILES	O=C(c1ccccc1)C(C)C
STD InChIKey	BSMGLVDZZMBWQB-UHFFFAOYAD
Melting Points
1.00	Alfa Aesar
-1.30	PHYSPROP

4-methoxybenzyl alcohol C8H10O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	25.00 °C	298.15 K
CSID	21105859	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	138.1638	H bond donors	1	ACD/LogP	0.95
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.08 g/cm³
SMILES	COc1ccc(CO)cc1
STD InChIKey	MSHFRERJPWKJFX-UHFFFAOYAE
Melting Points
26.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
24.00	Alfa Aesar
25.00	PHYSPROP

4-methoxybiphenyl C13H12O^{3, 7, 64}

mp °C	source
Compound Data
Melting point	89.67 °C	362.82 K
CSID	11449	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	184.2338	H bond donors	0	ACD/LogP	3.79
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.03 g/cm³
SMILES	O(c2ccc(c1ccccc1)cc2)C
STD InChIKey	RHDYQUZYHZWTCI-UHFFFAOYAG
Melting Points
88.00	Alfa Aesar
91.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
90.00	PHYSPROP

4-methoxyphenol C7H8O2^{2, 3, 61, 64, 72, 72}

mp °C	source
Compound Data
Melting point	56.17 °C	329.32 K
CSID	8665	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	124.1372	H bond donors	1	ACD/LogP	1.35
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.11 g/cm³
SMILES	COc1ccc(cc1)O
STD InChIKey	NWVVVBRKAWDGAB-UHFFFAOYAR
Melting Points
56.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
57.00	Alfa Aesar
56.00	Oxford University MSDS
57.00	PHYSPROP
55.00	Sigma-Aldrich
56.00	Sigma-Aldrich

4-methoxyphenyl isothiocyanate C8H7NOS^{3, 64}

mp °C	source
Compound Data
Melting point	18.50 °C	291.65 K
CSID	67835	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	165.2123	H bond donors	0	ACD/LogP	3.58
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.08 g/cm³
SMILES	S=C=N/c1ccc(OC)cc1
STD InChIKey	VRPQCVLBOZOYCG-UHFFFAOYAU
Melting Points
19.00	Alfa Aesar
18.00	PHYSPROP

4-methyl-1-pentene C6H12^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-153.53 °C	119.62 K
CSID	12201	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	84.1595	H bond donors	0	ACD/LogP	3.25
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.68 g/cm³
SMILES	C=C\CC(C)C
STD InChIKey	WSSSPWUEQFSQQG-UHFFFAOYAV
Melting Points
-153.00	Alfa Aesar
-154.00	American Petroleum Institute. Research Project 44; Selected ...
-153.60	PHYSPROP

4-methyl-1-pentyne C6H10^{4, 64}

mp °C	source
Compound Data
Melting point	-104.80 °C	168.35 K
CSID	122546	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	82.1436	H bond donors	0	ACD/LogP	2.41
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.73 g/cm³
SMILES	C#CCC(C)C
STD InChIKey	OXRWICUICBZVAE-UHFFFAOYAK
Melting Points
-105.00	American Petroleum Institute. Research Project 44; Selected ...
-104.60	PHYSPROP

4-methyl-2-nitrophenol C7H7NO3^{3, 64}

mp °C	source
Compound Data
Melting point	35.25 °C	308.40 K
CSID	8086	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	153.1354	H bond donors	1	ACD/LogP	2.17
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.32 g/cm³
SMILES	O=[N+]([O-])c1cc(ccc1O)C
STD InChIKey	SYDNSSSQVSOXTN-UHFFFAOYAL
Melting Points
34.00	Alfa Aesar
36.50	PHYSPROP

4-methyl-7-diethylaminocoumarin C14H17NO2^{3, 61}

mp °C	source
Compound Data
Melting point	72.00 °C	345.15 K
CSID	6783	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	231.2903	H bond donors	0	ACD/LogP	4.15
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.12 g/cm³
SMILES	O=C/2Oc1cc(ccc1\C(=C\2)C)N(CC)CC
STD InChIKey	AFYCEAFSNDLKSX-UHFFFAOYAZ
Melting Points
74.00	Alfa Aesar
70.00	Oxford University MSDS

4-methylbenzene-1,2-diamine C7H10N2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	88.75 °C	361.90 K
CSID	9908	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	122.1677	H bond donors	4	ACD/LogP	0.51
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.11 g/cm³
SMILES	Nc1ccc(cc1N)C
STD InChIKey	DGRGLKZMKWPMOH-UHFFFAOYAV
Melting Points
88.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
88.00	Alfa Aesar
89.50	Oxford University MSDS
89.50	PHYSPROP

4-methylbenzene-1,2-dithiol C7H8S2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	30.00 °C	303.15 K
CSID	9910	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	156.2684	H bond donors	0	ACD/LogP	3.28
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.19 g/cm³
SMILES	Sc1ccc(cc1S)C
STD InChIKey	NIAAGQAEVGMHPM-UHFFFAOYAZ
Melting Points
30.00	Alfa Aesar
31.00	Oxford University MSDS
29.00	PHYSPROP

4-methylbenzoic acid C8H8O2^{2, 3, 35, 61, 64, 70}

mp °C	source
Compound Data
Melting point	180.20 °C	453.35 K
CSID	7190	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	136.1479	H bond donors	1	ACD/LogP	2.00
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.15 g/cm³
SMILES	Cc1ccc(cc1)C(=O)O
STD InChIKey	LPNBBFKOUUSUDB-UHFFFAOYAB
Melting Points
182.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
180.00	Alfa Aesar
179.60	EPISuite-ChemSpider
180.00	Oxford University MSDS
179.60	PHYSPROP
180.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

4-methylbenzonitrile C8H7N^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	28.62 °C	301.77 K
CSID	21106167	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	117.1479	H bond donors	0	ACD/LogP	2.37
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.01 g/cm³
SMILES	Cc1ccc(cc1)C#N
STD InChIKey	VCZNNAKNUVJVGX-UHFFFAOYAI
Melting Points
28.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
28.00	Alfa Aesar
29.00	Oxford University MSDS
29.50	PHYSPROP

4-methylbenzoyl chloride C8H7ClO^{3, 64}

mp °C	source
Compound Data
Melting point	-2.50 °C	270.65 K
CSID	12831	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	154.5936	H bond donors	0	ACD/LogP	2.67
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.17 g/cm³
SMILES	O=C(Cl)c1ccc(cc1)C
STD InChIKey	NQUVCRCCRXRJCK-UHFFFAOYAS
Melting Points
-2.00	Alfa Aesar
-3.00	PHYSPROP

4-methylbenzyl alcohol C8H10O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	60.50 °C	333.65 K
CSID	11021	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	122.1644	H bond donors	1	ACD/LogP	1.50
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.02 g/cm³
SMILES	OCc1ccc(cc1)C
STD InChIKey	KMTDMTZBNYGUNX-UHFFFAOYAR
Melting Points
61.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
59.00	Alfa Aesar
61.50	PHYSPROP

4-methylbenzyl chloride C8H9Cl^{2, 3}

mp °C	source
Compound Data
Melting point	4.50 °C	277.65 K
CSID	21111850	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	140.6101	H bond donors	0	ACD/LogP	2.95
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.05 g/cm³
SMILES	Cc1ccc(CCl)cc1
STD InChIKey	DMHZDOTYAVHSEH-UHFFFAOYAF
Melting Points
4.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
5.00	Alfa Aesar

4-methylbenzylamine C8H11N^{3, 64}

mp °C	source
Compound Data
Melting point	12.25 °C	285.40 K
CSID	59426	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	121.1796	H bond donors	2	ACD/LogP	1.55
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.96 g/cm³
SMILES	NCc1ccc(cc1)C
STD InChIKey	HMTSWYPNXFHGEP-UHFFFAOYAJ
Melting Points
12.00	Alfa Aesar
12.50	PHYSPROP

4-methylcatechol C7H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	66.50 °C	339.65 K
CSID	9564	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	124.1372	H bond donors	2	ACD/LogP	1.34
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	Oc1ccc(cc1O)C
STD InChIKey	ZBCATMYQYDCTIZ-UHFFFAOYAF
Melting Points
68.00	Alfa Aesar
65.00	PHYSPROP

4-methylcyclohexanone C7H12O^{3, 64}

mp °C	source
Compound Data
Melting point	-40.80 °C	232.35 K
CSID	11041	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	112.1696	H bond donors	0	ACD/LogP	1.25
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.91 g/cm³
SMILES	O=C1CCC(C)CC1
STD InChIKey	VGVHNLRUAMRIEW-UHFFFAOYAE
Melting Points
-41.00	Alfa Aesar
-40.60	PHYSPROP

4-methylcyclopentene C6H10^{4, 64}

mp °C	source
Compound Data
Melting point	-160.90 °C	112.25 K
CSID	14893	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	82.1436	H bond donors	0	ACD/LogP	2.82
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.81 g/cm³
SMILES	C\1=C\CC(C)C/1
STD InChIKey	FWMRUAODTCVEQK-UHFFFAOYAW
Melting Points
-161.00	American Petroleum Institute. Research Project 44; Selected ...
-160.80	PHYSPROP

4-methylimidazole C4H6N2^{3, 64}

mp °C	source
Compound Data
Melting point	53.50 °C	326.65 K
CSID	12640	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	82.1038	H bond donors	1	ACD/LogP	0.30
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.06 g/cm³
SMILES	n1cc(nc1)C
STD InChIKey	XLSZMDLNRCVEIJ-UHFFFAOYAA
Melting Points
51.00	Alfa Aesar
56.00	PHYSPROP

4-methylpentan-2-one C6H12O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-83.00 °C	190.15 K
CSID	7621	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	100.1589	H bond donors	0	ACD/LogP	1.25
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.80 g/cm³
SMILES	O=C(C)CC(C)C
STD InChIKey	NTIZESTWPVYFNL-UHFFFAOYAQ
Melting Points
-84.00	Alfa Aesar
-84.00	American Petroleum Institute. Research Project 44; Selected ...
-80.00	Oxford University MSDS
-84.00	PHYSPROP

4-methylphenacyl bromide C9H9BrO^{3, 64}

mp °C	source
Compound Data
Melting point	51.50 °C	324.65 K
CSID	62483	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	213.0712	H bond donors	0	ACD/LogP	2.65
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.42 g/cm³
SMILES	O=C(c1ccc(cc1)C)CBr
STD InChIKey	KRVGXFREOJHJAX-UHFFFAOYAC
Melting Points
52.00	Alfa Aesar
51.00	PHYSPROP

4-methylphenoxyacetic acid C9H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	140.50 °C	413.65 K
CSID	63512	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	166.1739	H bond donors	1	ACD/LogP	1.80
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.18 g/cm³
SMILES	O=C(O)COc1ccc(cc1)C
STD InChIKey	SFTDDFBJWUWKMN-UHFFFAOYAF
Melting Points
140.00	Alfa Aesar
141.00	PHYSPROP

4-methylpropiophenone C10H12O^{3, 64}

mp °C	source
Compound Data
Melting point	7.10 °C	280.25 K
CSID	20140	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	148.2017	H bond donors	0	ACD/LogP	2.66
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.96 g/cm³
SMILES	O=C(c1ccc(cc1)C)CC
STD InChIKey	PATYHUUYADUHQS-UHFFFAOYAY
Melting Points
7.00	Alfa Aesar
7.20	PHYSPROP

4-methylsalicylic acid C8H8O3^{3, 64}

mp °C	source
Compound Data
Melting point	177.50 °C	450.65 K
CSID	5584	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	152.1473	H bond donors	2	ACD/LogP	2.52
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.30 g/cm³
SMILES	O=C(O)c1ccc(cc1O)C
STD InChIKey	NJESAXZANHETJV-UHFFFAOYAQ
Melting Points
178.00	Alfa Aesar
177.00	PHYSPROP

4-methylvaleric acid C6H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	-34.00 °C	239.15 K
CSID	12067	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	116.1583	H bond donors	1	ACD/LogP	1.66
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.95 g/cm³
SMILES	O=C(O)CCC(C)C
STD InChIKey	FGKJLKRYENPLQH-UHFFFAOYAB
Melting Points
-35.00	Alfa Aesar
-33.00	PHYSPROP

4-morpholineethanol C6H13NO2^{3, 64}

mp °C	source
Compound Data
Melting point	0.20 °C	273.35 K
CSID	55110	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	131.1729	H bond donors	1	ACD/LogP	-0.60
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.06 g/cm³
SMILES	OCCN1CCOCC1
STD InChIKey	KKFDCBRMNNSAAW-UHFFFAOYAD
Melting Points
2.00	Alfa Aesar
-1.60	PHYSPROP

4-nitroacetanilide C8H8N2O3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	215.67 °C	488.82 K
CSID	7407	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	180.1607	H bond donors	1	ACD/LogP	1.66
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.34 g/cm³
SMILES	O=C(Nc1ccc(cc1)[N+]([O-])=O)C
STD InChIKey	NQRLPDFELNCFHW-UHFFFAOYAB
Melting Points
216.00	Alfa Aesar
215.00	Oxford University MSDS
216.00	PHYSPROP

4-nitroaniline C6H6N2O2^{2, 3, 61, 64, 72}

mp °C	source
Compound Data
Melting point	147.90 °C	421.05 K
CSID	13846959	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	138.124	H bond donors	2	ACD/LogP	1.20
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.33 g/cm³
SMILES	c1cc(ccc1N)N(=O)=O
STD InChIKey	TYMLOMAKGOJONV-UHFFFAOYAW
Melting Points
150.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
148.00	Alfa Aesar
148.00	Oxford University MSDS
146.00	PHYSPROP
147.50	Sigma-Aldrich

4-nitrobenzaldehyde C7H5NO3^{2, 3, 3, 64}

mp °C	source
Compound Data
Melting point	106.25 °C	379.40 K
CSID	526	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	151.1195	H bond donors	0	ACD/LogP	1.56
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.34 g/cm³
SMILES	O=[N+]([O-])c1ccc(C=O)cc1
STD InChIKey	BXRFQSNOROATLV-UHFFFAOYAO
Melting Points
108.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
105.00	Alfa Aesar
105.00	Alfa Aesar
107.00	PHYSPROP

4-nitrobenzamide C7H6N2O3^{3, 7, 61, 64}

mp °C	source
Compound Data
Melting point	200.88 °C	474.02 K
CSID	11594	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	166.1341	H bond donors	2	ACD/LogP	0.82
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.38 g/cm³
SMILES	O=[N+]([O-])c1ccc(C(=O)N)cc1
STD InChIKey	ZESWUEBPRPGMTP-UHFFFAOYAG
Melting Points
200.00	Alfa Aesar
201.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
202.50	Oxford University MSDS
200.00	PHYSPROP

4-nitrobenzene-1,2-diamine C6H7N3O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	199.83 °C	472.98 K
CSID	4286892	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	153.1387	H bond donors	4	ACD/LogP	1.21
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.45 g/cm³
SMILES	[O-][N+](=O)c1cc(N)c(N)cc1
STD InChIKey	RAUWPNXIALNKQM-UHFFFAOYAF
Melting Points
201.00	Alfa Aesar
199.00	Oxford University MSDS
199.50	PHYSPROP

4-nitrobenzenesulfonamide C6H6N2O4S^{3, 64}

mp °C	source
Compound Data
Melting point	179.50 °C	452.65 K
CSID	21360	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	202.1878	H bond donors	2	ACD/LogP	0.65
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.55 g/cm³
SMILES	O=S(=O)(N)c1ccc([N+]([O-])=O)cc1
STD InChIKey	QWKKYJLAUWFPDB-UHFFFAOYAH
Melting Points
180.00	Alfa Aesar
179.00	PHYSPROP

4-nitrobenzoic acid C7H5NO4^{2, 3, 35, 61, 64}

mp °C	source
Compound Data
Melting point	240.40 °C	513.55 K
CSID	5882	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	167.1189	H bond donors	1	ACD/LogP	1.89
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.47 g/cm³
SMILES	O=[N+]([O-])c1ccc(C(=O)O)cc1
STD InChIKey	OTLNPYWUJOZPPA-UHFFFAOYAB
Melting Points
241.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
240.00	Alfa Aesar
242.00	EPISuite-ChemSpider
237.00	Oxford University MSDS
242.00	PHYSPROP

4-nitrobenzonitrile C7H4N2O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	147.17 °C	420.32 K
CSID	11593	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	148.1189	H bond donors	0	ACD/LogP	1.19
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.31 g/cm³
SMILES	N#Cc1ccc([N+]([O-])=O)cc1
STD InChIKey	NKJIFDNZPGLLSH-UHFFFAOYAP
Melting Points
149.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
145.00	Alfa Aesar
147.50	PHYSPROP

4-nitrobenzophenone C13H9NO3^{3, 64}

mp °C	source
Compound Data
Melting point	137.50 °C	410.65 K
CSID	64003	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	227.2155	H bond donors	0	ACD/LogP	3.05
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.27 g/cm³
SMILES	O=[N+]([O-])c2ccc(C(=O)c1ccccc1)cc2
STD InChIKey	ZYMCBJWUWHHVRX-UHFFFAOYAN
Melting Points
137.00	Alfa Aesar
138.00	PHYSPROP

4-nitrobenzotrifluoride C7H4F3NO2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	39.33 °C	312.48 K
CSID	9438	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	191.1074	H bond donors	0	ACD/LogP	2.52
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.42 g/cm³
SMILES	c1cc(ccc1C(F)(F)F)[N+](=O)[O-]
STD InChIKey	XKYLCLMYQDFGKO-UHFFFAOYAM
Melting Points
40.00	Alfa Aesar
39.00	Oxford University MSDS
39.00	PHYSPROP

4-nitrobenzoyl chloride C7H4ClNO3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	74.33 °C	347.48 K
CSID	8188	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	185.5646	H bond donors	0	ACD/LogP	2.17
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.45 g/cm³
SMILES	O=[N+]([O-])c1ccc(C(Cl)=O)cc1
STD InChIKey	SKDHHIUENRGTHK-UHFFFAOYAC
Melting Points
73.00	Alfa Aesar
75.00	Oxford University MSDS
75.00	PHYSPROP

4-nitrobenzyl alcohol C7H7NO3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	94.83 °C	367.98 K
CSID	62486	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	153.1354	H bond donors	1	ACD/LogP	0.77
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.33 g/cm³
SMILES	[O-][N+](=O)c1ccc(cc1)CO
STD InChIKey	JKTYGPATCNUWKN-UHFFFAOYAT
Melting Points
94.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
94.00	Alfa Aesar
96.50	PHYSPROP

4-nitrobenzyl alcohol C8H9NO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	161.33 °C	434.48 K
CSID	62485	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	135.1632	H bond donors	2	ACD/LogP	1.20
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.09 g/cm³
SMILES	O=C(c1ccc(cc1)C)N
STD InChIKey	UHBGYFCCKRAEHA-UHFFFAOYAA
Melting Points
163.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
159.00	Alfa Aesar
162.00	PHYSPROP

4-nitrobenzyl chloride C7H6ClNO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	71.75 °C	344.90 K
CSID	7202	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	171.581	H bond donors	0	ACD/LogP	2.22
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.33 g/cm³
SMILES	ClCc1ccc([N+]([O-])=O)cc1
STD InChIKey	KGCNHWXDPDPSBV-UHFFFAOYAY
Melting Points
73.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
72.00	Alfa Aesar
71.00	Oxford University MSDS
71.00	PHYSPROP

4-nitrocatechol C6H5NO4^{3, 64}

mp °C	source
Compound Data
Melting point	175.50 °C	448.65 K
CSID	2745027	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	155.1082	H bond donors	2	ACD/LogP	1.68
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.58 g/cm³
SMILES	[O-][N+](=O)c1cc(O)c(O)cc1
STD InChIKey	XJNPNXSISMKQEX-UHFFFAOYAU
Melting Points
176.00	Alfa Aesar
175.00	PHYSPROP

4-nitrophenol C6H5NO3^{2, 3, 48, 64, 72}

mp °C	source
Compound Data
Melting point	113.26 °C	386.41 K
CSID	955	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	139.1088	H bond donors	1	ACD/LogP	1.67
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.40 g/cm³
SMILES	c1cc(ccc1[N+](=O)[O-])O
STD InChIKey	BTJIUGUIPKRLHP-UHFFFAOYAP
Melting Points
115.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
113.00	Alfa Aesar
112.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
113.80	PHYSPROP
112.50	Sigma-Aldrich

4-nitrophenyl benzoate C13H9NO4^{3, 48}

mp °C	source
Compound Data
Melting point	141.00 °C	414.15 K
CSID	63575	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	243.2149	H bond donors	0	ACD/LogP	3.77
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.32 g/cm³
SMILES	O=C(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2
STD InChIKey	GMKZBFFLCONHDE-UHFFFAOYAZ
Melting Points
143.00	Alfa Aesar
139.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

4-nitrophenyl chloroformate C7H4ClNO4^{3, 61}

mp °C	source
Compound Data
Melting point	78.50 °C	351.65 K
CSID	74123	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	201.564	H bond donors	0	ACD/LogP	2.84
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.51 g/cm³
SMILES	O=C(Cl)Oc1ccc(cc1)[N+]([O-])=O
STD InChIKey	NXLNNXIXOYSCMB-UHFFFAOYAH
Melting Points
79.00	Alfa Aesar
78.00	Oxford University MSDS

4-nitrophenyl isocyanate C7H4N2O3^{3, 64}

mp °C	source
Compound Data
Melting point	57.50 °C	330.65 K
CSID	59403	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	164.1183	H bond donors	0	ACD/LogP	2.96
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.32 g/cm³
SMILES	O=C=N\c1ccc(cc1)[N+]([O-])=O
STD InChIKey	GFNKTLQTQSALEJ-UHFFFAOYAM
Melting Points
58.00	Alfa Aesar
57.00	PHYSPROP

4-nitrophenyl isothiocyanate C7H4N2O2S^{3, 64}

mp °C	source
Compound Data
Melting point	109.50 °C	382.65 K
CSID	67597	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	180.1839	H bond donors	0	ACD/LogP	3.62
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.33 g/cm³
SMILES	S=C=N\c1ccc(cc1)[N+]([O-])=O
STD InChIKey	NXHSSIGRWJENBH-UHFFFAOYAJ
Melting Points
108.00	Alfa Aesar
111.00	PHYSPROP

4-nitrophenylacetonitrile C8H6N2O2^{2, 3, 48, 64}

mp °C	source
Compound Data
Melting point	116.25 °C	389.40 K
CSID	61672	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	162.1454	H bond donors	0	ACD/LogP	1.18
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.27 g/cm³
SMILES	N#CCc1ccc(cc1)[N+]([O-])=O
STD InChIKey	PXNJGLAVKOXITN-UHFFFAOYAC
Melting Points
116.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
116.00	Alfa Aesar
116.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
117.00	PHYSPROP

4-nitrophthalic acid C8H5NO6^{3, 48}

mp °C	source
Compound Data
Melting point	162.50 °C	435.65 K
CSID	62338	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	211.1284	H bond donors	2	ACD/LogP	1.00
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.67 g/cm³
SMILES	O=[N+]([O-])c1cc(c(C(=O)O)cc1)C(=O)O
STD InChIKey	SLBQXWXKPNIVSQ-UHFFFAOYAK
Melting Points
163.00	Alfa Aesar
162.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

4-nitroquinoline N-oxide C9H6N2O3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	154.33 °C	427.48 K
CSID	5740	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	190.1555	H bond donors	0	ACD/LogP	0.92
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.42 g/cm³
SMILES	[O-][N+](=O)c2c1c(cccc1)[n+]([O-])cc2
STD InChIKey	YHQDZJICGQWFHK-UHFFFAOYAP
Melting Points
155.00	Alfa Aesar
154.00	Oxford University MSDS
154.00	PHYSPROP

4-nitrostyrene C8H7NO2^{3, 7}

mp °C	source
Compound Data
Melting point	28.00 °C	301.15 K
CSID	7201	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	149.1467	H bond donors	0	ACD/LogP	2.48
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	O=[N+]([O-])c1ccc(\C=C)cc1
STD InChIKey	YFZHODLXYNDBSM-UHFFFAOYAA
Melting Points
27.00	Alfa Aesar
29.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

4-nonylphenol C15H24O^{3, 64}

mp °C	source
Compound Data
Melting point	43.50 °C	316.65 K
CSID	1688	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	220.3505	H bond donors	1	ACD/LogP	6.19
Phase 25 °C	solid	Rotatable bonds	9	Predicted density	0.93 g/cm³
SMILES	Oc1ccc(cc1)CCCCCCCCC
STD InChIKey	IGFHQQFPSIBGKE-UHFFFAOYAO
Melting Points
45.00	Alfa Aesar
42.00	PHYSPROP

4-octyloxybenzoic acid C15H22O3^{3, 48}

mp °C	source
Compound Data
Melting point	102.00 °C	375.15 K
CSID	16310	H bond acceptors	3	Rule of 5 violations	1
Molecular weight	250.3334	H bond donors	1	ACD/LogP	5.68
Phase 25 °C	solid	Rotatable bonds	9	Predicted density	1.04 g/cm³
SMILES	O=C(O)c1ccc(OCCCCCCCC)cc1
STD InChIKey	IALWCYFULVHLEC-UHFFFAOYAX
Melting Points
103.00	Alfa Aesar
101.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

4-octyne C8H14^{2, 64}

mp °C	source
Compound Data
Melting point	-102.00 °C	171.15 K
CSID	15221	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	110.1968	H bond donors	0	ACD/LogP	3.51
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.77 g/cm³
SMILES	CCCC#CCCC
STD InChIKey	GZTNBKQTTZSQNS-UHFFFAOYAB
Melting Points
-103.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-101.00	PHYSPROP

4-pentenoic acid C5H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	-22.25 °C	250.90 K
CSID	55085	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	100.1158	H bond donors	1	ACD/LogP	0.99
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.99 g/cm³
SMILES	O=C(O)CC\C=C
STD InChIKey	HVAMZGADVCBITI-UHFFFAOYAW
Melting Points
-22.00	Alfa Aesar
-22.50	PHYSPROP

4-pentylphenol C11H16O^{3, 64}

mp °C	source
Compound Data
Melting point	23.50 °C	296.65 K
CSID	25119	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	164.2441	H bond donors	1	ACD/LogP	4.07
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.96 g/cm³
SMILES	Oc1ccc(cc1)CCCCC
STD InChIKey	ZNPSUQQXTRRSBM-UHFFFAOYAD
Melting Points
24.00	Alfa Aesar
23.00	PHYSPROP

4-pentynoic acid C5H6O2^{3, 64}

mp °C	source
Compound Data
Melting point	56.85 °C	330.00 K
CSID	21069	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	98.0999	H bond donors	1	ACD/LogP	0.43
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.10 g/cm³
SMILES	O=C(O)CCC#C
STD InChIKey	MLBYLEUJXUBIJJ-UHFFFAOYAV
Melting Points
56.00	Alfa Aesar
57.70	PHYSPROP

4-phenoxyaniline C12H11NO^{3, 64}

mp °C	source
Compound Data
Melting point	83.50 °C	356.65 K
CSID	8434	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	185.2218	H bond donors	2	ACD/LogP	2.36
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.14 g/cm³
SMILES	O(c1ccccc1)c2ccc(cc2)N
STD InChIKey	WOYZXEVUWXQVNV-UHFFFAOYAE
Melting Points
84.00	Alfa Aesar
83.00	PHYSPROP

4-phenoxybenzaldehyde C13H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	24.75 °C	297.90 K
CSID	59526	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	198.2173	H bond donors	0	ACD/LogP	3.84
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.15 g/cm³
SMILES	O=Cc2ccc(Oc1ccccc1)cc2
STD InChIKey	QWLHJVDRPZNVBS-UHFFFAOYAO
Melting Points
25.00	Alfa Aesar
24.50	PHYSPROP

4-phenoxyphenol C12H10O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	82.67 °C	355.82 K
CSID	12696	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	186.2066	H bond donors	1	ACD/LogP	3.35
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.18 g/cm³
SMILES	O(c1ccccc1)c2ccc(O)cc2
STD InChIKey	ZSBDGXGICLIJGD-UHFFFAOYAU
Melting Points
84.00	Alfa Aesar
80.00	Oxford University MSDS
84.00	PHYSPROP

4-phenyl-3-thiosemicarbazide C7H9N3S^{3, 64}

mp °C	source
Compound Data
Melting point	138.50 °C	411.65 K
CSID	638258	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	167.2315	H bond donors	4	ACD/LogP	0.93
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.32 g/cm³
SMILES	S=C(Nc1ccccc1)NN
STD InChIKey	KKIGUVBJOHCXSP-UHFFFAOYAT
Melting Points
138.00	Alfa Aesar
139.00	PHYSPROP

4-phenylbutyric acid C10H12O2^{3, 35, 48, 64}

mp °C	source
Compound Data
Melting point	50.75 °C	323.90 K
CSID	4611	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	164.2011	H bond donors	1	ACD/LogP	2.42
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.09 g/cm³
SMILES	O=C(O)CCCc1ccccc1
STD InChIKey	OBKXEAXTFZPCHS-UHFFFAOYAV
Melting Points
51.00	Alfa Aesar
52.00	EPISuite-ChemSpider
48.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
52.00	PHYSPROP

4-phenylcyclohexanone C12H14O^{3, 64}

mp °C	source
Compound Data
Melting point	79.75 °C	352.90 K
CSID	70962	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	174.239	H bond donors	0	ACD/LogP	2.45
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.04 g/cm³
SMILES	O=C2CCC(c1ccccc1)CC2
STD InChIKey	YKAYMASDSHFOGI-UHFFFAOYAM
Melting Points
80.00	Alfa Aesar
79.50	PHYSPROP

4-phenylsemicarbazide C7H9N3O^{3, 64}

mp °C	source
Compound Data
Melting point	126.00 °C	399.15 K
CSID	10380	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	151.1659	H bond donors	4	ACD/LogP	0.13
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.27 g/cm³
SMILES	O=C(Nc1ccccc1)NN
STD InChIKey	MOCKWYUCPREFCZ-UHFFFAOYAJ
Melting Points
124.00	Alfa Aesar
128.00	PHYSPROP

4-picoline C6H7N^{3, 64}

mp °C	source
Compound Data
Melting point	3.33 °C	276.48 K
CSID	13874733	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	93.1265	H bond donors	0	ACD/LogP	1.33
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.94 g/cm³
SMILES	Cc1ccncc1
STD InChIKey	FKNQCJSGGFJEIZ-UHFFFAOYAZ
Melting Points
3.00	Alfa Aesar
3.66	PHYSPROP

4-picoline N-oxide C6H7NO^{3, 11, 17, 64}

mp °C	source
Compound Data
Melting point	184.50 °C	457.65 K
CSID	13257	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	109.1259	H bond donors	0	ACD/LogP	-0.74
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.01 g/cm³
SMILES	[O-][n+]1ccc(cc1)C
STD InChIKey	IWYYIZOHWPCALJ-UHFFFAOYAY
Melting Points
184.00	Alfa Aesar
185.50	Boekelheide V; Linn WJ. Journal of the American Chemical Soc...
184.00	ChemBlink
Values not used in calculating the average melting point
39.00	PHYSPROP¹
1. clearly out of range JCB

4-picolinylamine C6H8N2^{3, 64}

mp °C	source
Compound Data
Melting point	-7.80 °C	265.35 K
CSID	69736	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	108.1411	H bond donors	2	ACD/LogP	-0.40
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.05 g/cm³
SMILES	n1ccc(cc1)CN
STD InChIKey	TXQWFIVRZNOPCK-UHFFFAOYAD
Melting Points
-8.00	Alfa Aesar
-7.60	PHYSPROP

4-propylbenzoic acid C10H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	142.50 °C	415.65 K
CSID	121262	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	164.2011	H bond donors	1	ACD/LogP	3.42
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.08 g/cm³
SMILES	O=C(O)c1ccc(cc1)CCC
STD InChIKey	ATZHGRNFEFVDDJ-UHFFFAOYAC
Melting Points
142.00	Alfa Aesar
143.00	PHYSPROP

4-propylphenol C9H12O^{3, 31, 64}

mp °C	source
Compound Data
Melting point	21.67 °C	294.82 K
CSID	12060	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	136.191	H bond donors	1	ACD/LogP	3.00
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.99 g/cm³
SMILES	Oc1ccc(cc1)CCC
STD InChIKey	KLSLBUSXWBJMEC-UHFFFAOYAR
Melting Points
21.00	Alfa Aesar
22.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
22.00	PHYSPROP

4-pyridinemethanol C6H7NO^{3, 64}

mp °C	source
Compound Data
Melting point	53.50 °C	326.65 K
CSID	10988	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	109.1259	H bond donors	1	ACD/LogP	-0.46
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.13 g/cm³
SMILES	OCc1ccncc1
STD InChIKey	PTMBWNZJOQBTBK-UHFFFAOYAW
Melting Points
54.00	Alfa Aesar
53.00	PHYSPROP

4-pyrimidinamine C4H5N3^{3, 64}

mp °C	source
Compound Data
Melting point	152.50 °C	425.65 K
CSID	62181	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	95.1026	H bond donors	2	ACD/LogP	-0.25
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.22 g/cm³
SMILES	n1ccc(nc1)N
STD InChIKey	OYRRZWATULMEPF-UHFFFAOYAG
Melting Points
150.00	Alfa Aesar
155.00	PHYSPROP

4-quinolinecarboxylic acid C10H7NO2^{3, 64}

mp °C	source
Compound Data
Melting point	254.25 °C	527.40 K
CSID	9826	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	173.1681	H bond donors	1	ACD/LogP	1.76
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.34 g/cm³
SMILES	O=C(O)c1c2ccccc2ncc1
STD InChIKey	VQMSRUREDGBWKT-UHFFFAOYAV
Melting Points
254.00	Alfa Aesar
254.50	PHYSPROP

4-quinolone C9H7NO^{3, 64}

mp °C	source
Compound Data
Melting point	202.00 °C	475.15 K
CSID	62357	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	145.158	H bond donors	1	ACD/LogP	2.50
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.19 g/cm³
SMILES	O=C\2c1c(cccc1)N/C=C/2
STD InChIKey	PMZDQRJGMBOQBF-UHFFFAOYAZ
Melting Points
203.00	Alfa Aesar
201.00	PHYSPROP

4-t-butylaniline C10H15N^{2, 3, 64}

mp °C	source
Compound Data
Melting point	16.00 °C	289.15 K
CSID	63057	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	149.2328	H bond donors	2	ACD/LogP	2.62
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.94 g/cm³
SMILES	Nc1ccc(cc1)C(C)(C)C
STD InChIKey	WRDWWAVNELMWAM-UHFFFAOYAC
Melting Points
15.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
16.00	Alfa Aesar
17.00	PHYSPROP

4-t-butylbenzoic acid C11H14O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	165.17 °C	438.32 K
CSID	7125	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	178.2277	H bond donors	1	ACD/LogP	3.58
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.06 g/cm³
SMILES	O=C(O)c1ccc(cc1)C(C)(C)C
STD InChIKey	KDVYCTOWXSLNNI-UHFFFAOYAA
Melting Points
165.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
166.00	Alfa Aesar
164.50	PHYSPROP

4-t-butylcatechol C10H14O2^{3, 64}

mp °C	source
Compound Data
Melting point	54.65 °C	327.80 K
CSID	7103	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	166.217	H bond donors	2	ACD/LogP	2.57
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.09 g/cm³
SMILES	Oc1ccc(cc1O)C(C)(C)C
STD InChIKey	XESZUVZBAMCAEJ-UHFFFAOYAR
Melting Points
55.00	Alfa Aesar
54.30	PHYSPROP

4-t-butylcyclohexanone C10H18O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	48.83 °C	321.98 K
CSID	7114	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	154.2493	H bond donors	0	ACD/LogP	2.48
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.91 g/cm³
SMILES	O=C1CCC(C(C)(C)C)CC1
STD InChIKey	YKFKEYKJGVSEIX-UHFFFAOYAP
Melting Points
49.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
49.00	Alfa Aesar
48.50	PHYSPROP

4-t-butylphenol C10H14O^{3, 31, 64, 72}

mp °C	source
Compound Data
Melting point	98.88 °C	372.02 K
CSID	13846663	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	150.2176	H bond donors	1	ACD/LogP	3.40
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.97 g/cm³
SMILES	CC(C)(C)c1ccc(cc1)O
STD InChIKey	QHPQWRBYOIRBIT-UHFFFAOYAM
Melting Points
99.00	Alfa Aesar
100.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
98.00	PHYSPROP
98.50	Sigma-Aldrich

4-toluenesulfonyl fluoride C7H7FO2S^{3, 64}

mp °C	source
Compound Data
Melting point	41.25 °C	314.40 K
CSID	9571	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	174.1927	H bond donors	0	ACD/LogP	2.74
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.28 g/cm³
SMILES	O=S(F)(=O)c1ccc(cc1)C
STD InChIKey	IZZYABADQVQHLC-UHFFFAOYAQ
Melting Points
41.00	Alfa Aesar
41.50	PHYSPROP

4-toluenesulfonylmethyl isocyanide C9H9NO2S^{3, 3}

mp °C	source
Compound Data
Melting point	112.25 °C	385.40 K
CSID	142204	H bond acceptors	3	Rule of 5 violations	NA
Molecular weight	195.2383	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.00 g/cm³
SMILES	O=S(=O)(c1ccc(cc1)C)C[N+]#[C-]
STD InChIKey	CFOAUYCPAUGDFF-UHFFFAOYAC
Melting Points
112.50	Alfa Aesar
112.00	Alfa Aesar

4-tolyl benzoate C14H12O2^{7, 48, 64}

mp °C	source
Compound Data
Melting point	70.50 °C	343.65 K
CSID	11468	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	212.2439	H bond donors	0	ACD/LogP	4.05
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.12 g/cm³
SMILES	O=C(Oc1ccc(cc1)C)c2ccccc2
STD InChIKey	LLRZUDIHEZXFGV-UHFFFAOYAP
Melting Points
70.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
70.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
71.50	PHYSPROP

4-tolyl isothiocyanate C8H7NS^{3, 64}

mp °C	source
Compound Data
Melting point	25.25 °C	298.40 K
CSID	11650	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	149.2129	H bond donors	0	ACD/LogP	3.70
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.02 g/cm³
SMILES	S=C=N\c1ccc(cc1)C
STD InChIKey	ABQKHKWXTUVKGF-UHFFFAOYAX
Melting Points
25.00	Alfa Aesar
25.50	PHYSPROP

4-tolyl sulfone C14H14O2S^{3, 64}

mp °C	source
Compound Data
Melting point	158.00 °C	431.15 K
CSID	62252	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	246.3248	H bond donors	0	ACD/LogP	3.32
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	O=S(=O)(c1ccc(cc1)C)c2ccc(cc2)C
STD InChIKey	WEAYCYAIVOIUMG-UHFFFAOYAO
Melting Points
157.00	Alfa Aesar
159.00	PHYSPROP

4-tolylacetic acid C9H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	92.50 °C	365.65 K
CSID	217532	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	150.1745	H bond donors	1	ACD/LogP	1.97
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.13 g/cm³
SMILES	O=C(O)Cc1ccc(cc1)C
STD InChIKey	GXXXUZIRGXYDFP-UHFFFAOYAI
Melting Points
92.00	Alfa Aesar
93.00	PHYSPROP

4-vinylbenzoic acid C9H8O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	142.50 °C	415.65 K
CSID	13476	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	148.1586	H bond donors	1	ACD/LogP	2.18
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.16 g/cm³
SMILES	O=C(O)c1ccc(\C=C)cc1
STD InChIKey	IRQWEODKXLDORP-UHFFFAOYAQ
Melting Points
142.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
142.00	Alfa Aesar
143.50	PHYSPROP

4-vinylbiphenyl C14H12^{3, 7}

mp °C	source
Compound Data
Melting point	117.50 °C	390.65 K
CSID	15998	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	180.2451	H bond donors	0	ACD/LogP	4.46
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.00 g/cm³
SMILES	c1cc(ccc1)c2ccc(cc2)\C=C
STD InChIKey	HDBWAWNLGGMZRQ-UHFFFAOYAS
Melting Points
116.00	Alfa Aesar
119.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

4-vinylphenol C8H8O^{7, 64}

mp °C	source
Compound Data
Melting point	73.25 °C	346.40 K
CSID	56234	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	120.1485	H bond donors	1	ACD/LogP	2.16
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.05 g/cm³
SMILES	Oc1ccc(\C=C)cc1
STD InChIKey	FUGYGGDSWSUORM-UHFFFAOYAQ
Melting Points
73.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
73.50	PHYSPROP

4,4-dimethyl-1-pentene C7H14^{4, 64}

mp °C	source
Compound Data
Melting point	-136.80 °C	136.35 K
CSID	12444	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	98.1861	H bond donors	0	ACD/LogP	3.60
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.70 g/cm³
SMILES	C=C\CC(C)(C)C
STD InChIKey	KLCNJIQZXOQYTE-UHFFFAOYAT
Melting Points
-137.00	American Petroleum Institute. Research Project 44; Selected ...
-136.60	PHYSPROP

4,4-dimethylcyclohexene C8H14^{4, 64}

mp °C	source
Compound Data
Melting point	-74.20 °C	198.95 K
CSID	24634	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	110.1968	H bond donors	0	ACD/LogP	3.93
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.80 g/cm³
SMILES	C\1=C\CCC(C)(C)C/1
STD InChIKey	DRORSPJLYCDESA-UHFFFAOYAG
Melting Points
-74.00	American Petroleum Institute. Research Project 44; Selected ...
-74.40	PHYSPROP

4,4'-(hexafluoroisopropylidene)diphenol C15H10F6O2^{3, 64}

mp °C	source
Compound Data
Melting point	161.00 °C	434.15 K
CSID	66498	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	336.2291	H bond donors	2	ACD/LogP	2.82
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.45 g/cm³
SMILES	FC(F)(F)C(c1ccc(O)cc1)(c2ccc(O)cc2)C(F)(F)F
STD InChIKey	ZFVMWEVVKGLCIJ-UHFFFAOYAS
Melting Points
160.00	Alfa Aesar
162.00	PHYSPROP

4,4'-bipyridine C10H8N2^{3, 64}

mp °C	source
Compound Data
Melting point	112.00 °C	385.15 K
CSID	21105699	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	156.1839	H bond donors	0	ACD/LogP	1.23
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.11 g/cm³
SMILES	c1cnccc1c2ccncc2
STD InChIKey	MWVTWFVJZLCBMC-UHFFFAOYAB
Melting Points
113.00	Alfa Aesar
111.00	PHYSPROP

4,4'-diacetoxybiphenyl C16H14O4^{3, 48}

mp °C	source
Compound Data
Melting point	162.50 °C	435.65 K
CSID	525308	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	270.28	H bond donors	0	ACD/LogP	3.15
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.18 g/cm³
SMILES	O=C(Oc1ccc(cc1)c2ccc(OC(=O)C)cc2)C
STD InChIKey	RQMBBMQDXFZFCC-UHFFFAOYAJ
Melting Points
164.00	Alfa Aesar
161.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

4,4'-diaminodiphenyl sulfone C12H12N2O2S^{3, 32, 44, 64}

mp °C	source
Compound Data
Melting point	175.88 °C	449.02 K
CSID	2849	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	248.3009	H bond donors	4	ACD/LogP	0.94
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.36 g/cm³
SMILES	O=S(=O)(c1ccc(N)cc1)c2ccc(N)cc2
STD InChIKey	MQJKPEGWNLWLTK-UHFFFAOYAJ
Melting Points
177.00	Alfa Aesar
175.50	DrugBank
175.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
175.50	PHYSPROP

4,4'-diaminodiphenylmethane C13H14N2^{3, 64}

mp °C	source
Compound Data
Melting point	91.25 °C	364.40 K
CSID	7296	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	198.2637	H bond donors	4	ACD/LogP	1.64
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.14 g/cm³
SMILES	c1(ccc(N)cc1)Cc2ccc(N)cc2
STD InChIKey	YBRVSVVVWCFQMG-UHFFFAOYAE
Melting Points
90.00	Alfa Aesar
92.50	PHYSPROP

4,4'-dibromobenzophenone C13H8Br2O^{3, 7, 64}

mp °C	source
Compound Data
Melting point	175.33 °C	448.48 K
CSID	65700	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	340.01	H bond donors	0	ACD/LogP	5.06
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.70 g/cm³
SMILES	O=C(c1ccc(Br)cc1)c2ccc(Br)cc2
STD InChIKey	LFABNOYDEODDFX-UHFFFAOYAS
Melting Points
174.00	Alfa Aesar
175.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
177.00	PHYSPROP

4,4'-dichlorobenzophenone C13H8Cl2O^{3, 64}

mp °C	source
Compound Data
Melting point	146.25 °C	419.40 K
CSID	6767	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	251.108	H bond donors	0	ACD/LogP	4.62
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.31 g/cm³
SMILES	O=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2
STD InChIKey	OKISUZLXOYGIFP-UHFFFAOYAC
Melting Points
145.00	Alfa Aesar
147.50	PHYSPROP

4,4'-dichlorobiphenyl C12H8Cl2^{64, 70}

mp °C	source
Compound Data
Melting point	149.15 °C	422.30 K
CSID	15474	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	223.0979	H bond donors	0	ACD/LogP	5.12
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.25 g/cm³
SMILES	Clc2ccc(c1ccc(Cl)cc1)cc2
STD InChIKey	YTBRNEUEFCNVHC-UHFFFAOYAH
Melting Points
149.30	PHYSPROP
149.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

4,4'-dicyanobiphenyl C14H8N2^{3, 7, 64}

mp °C	source
Compound Data
Melting point	236.33 °C	509.48 K
CSID	14584	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	204.2267	H bond donors	0	ACD/LogP	2.94
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.20 g/cm³
SMILES	c1cc(ccc1C#N)c2ccc(cc2)C#N
STD InChIKey	KAXYYLCSSXFXKR-UHFFFAOYAJ
Melting Points
234.00	Alfa Aesar
237.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
238.00	PHYSPROP

4,4'-difluorobenzophenone C13H8F2O^{3, 64}

mp °C	source
Compound Data
Melting point	105.75 °C	378.90 K
CSID	9206	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	218.1988	H bond donors	0	ACD/LogP	3.62
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.24 g/cm³
SMILES	O=C(c1ccc(F)cc1)c2ccc(F)cc2
STD InChIKey	LSQARZALBDFYQZ-UHFFFAOYAZ
Melting Points
108.00	Alfa Aesar
103.50	PHYSPROP

4,4'-dihydroxybiphenyl C12H10O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	281.00 °C	554.15 K
CSID	6845	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	186.2066	H bond donors	2	ACD/LogP	2.42
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.23 g/cm³
SMILES	Oc2ccc(c1ccc(O)cc1)cc2
STD InChIKey	VCCBEIPGXKNHFW-UHFFFAOYAM
Melting Points
278.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
282.00	Alfa Aesar
283.00	PHYSPROP

4,4'-dihydroxydiphenylmethane C13H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	161.75 °C	434.90 K
CSID	11614	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	200.2332	H bond donors	2	ACD/LogP	2.73
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.21 g/cm³
SMILES	Oc1ccc(cc1)Cc2ccc(O)cc2
STD InChIKey	PXKLMJQFEQBVLD-UHFFFAOYAW
Melting Points
161.00	Alfa Aesar
162.50	PHYSPROP

4,4'-dimethyl-2,2'-bipyridine C12H12N2^{3, 64}

mp °C	source
Compound Data
Melting point	174.50 °C	447.65 K
CSID	13699	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	184.2371	H bond donors	0	ACD/LogP	2.68
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.06 g/cm³
SMILES	Cc1ccnc(c1)c2cc(ccn2)C
STD InChIKey	NBPGPQJFYXNFKN-UHFFFAOYAL
Melting Points
174.00	Alfa Aesar
175.00	PHYSPROP

4,4'-dimethylbiphenyl C14H14^{3, 4}

mp °C	source
Compound Data
Melting point	120.50 °C	393.65 K
CSID	11447	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	182.261	H bond donors	0	ACD/LogP	4.90
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.97 g/cm³
SMILES	c2c(c1ccc(cc1)C)ccc(c2)C
STD InChIKey	RZTDESRVPFKCBH-UHFFFAOYAT
Melting Points
120.00	Alfa Aesar
121.00	American Petroleum Institute. Research Project 44; Selected ...

4,4'-dimethyldiphenylmethane C15H16^{4, 64}

mp °C	source
Compound Data
Melting point	28.50 °C	301.65 K
CSID	19816	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	196.2875	H bond donors	0	ACD/LogP	5.13
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.97 g/cm³
SMILES	c1c(ccc(c1)C)Cc2ccc(cc2)C
STD InChIKey	HZAWPPRBCALFRN-UHFFFAOYAV
Melting Points
29.00	American Petroleum Institute. Research Project 44; Selected ...
28.00	PHYSPROP

4,4'-methylenebis(N,N-dimethylaniline) C17H22N2^{3, 64}

mp °C	source
Compound Data
Melting point	89.25 °C	362.40 K
CSID	21106506	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	254.37	H bond donors	0	ACD/LogP	4.42
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.04 g/cm³
SMILES	CN(C)c2ccc(Cc1ccc(cc1)N(C)C)cc2
STD InChIKey	JNRLEMMIVRBKJE-UHFFFAOYAR
Melting Points
87.00	Alfa Aesar
91.50	PHYSPROP

4,4'-thiodiphenol C12H10O2S^{3, 64}

mp °C	source
Compound Data
Melting point	154.00 °C	427.15 K
CSID	16612	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	218.2716	H bond donors	2	ACD/LogP	3.34
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.37 g/cm³
SMILES	S(c1ccc(O)cc1)c2ccc(O)cc2
STD InChIKey	VWGKEVWFBOUAND-UHFFFAOYAP
Melting Points
153.00	Alfa Aesar
155.00	PHYSPROP

4,6-dichlororesorcinol C6H4Cl2O2^{3, 64}

mp °C	source
Compound Data
Melting point	114.00 °C	387.15 K
CSID	60631	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	179.0008	H bond donors	2	ACD/LogP	2.58
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.62 g/cm³
SMILES	Clc1cc(Cl)c(O)cc1O
STD InChIKey	GRLQBYQELUWBIO-UHFFFAOYAC
Melting Points
115.00	Alfa Aesar
113.00	PHYSPROP

5-amino-1-pentanol C5H13NO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	36.50 °C	309.65 K
CSID	68156	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	103.1628	H bond donors	3	ACD/LogP	-0.55
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	0.92 g/cm³
SMILES	OCCCCCN
STD InChIKey	LQGKDMHENBFVRC-UHFFFAOYAH
Melting Points
35.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
36.00	Alfa Aesar
38.50	PHYSPROP

5-aminoindane C9H11N^{3, 64}

mp °C	source
Compound Data
Melting point	36.25 °C	309.40 K
CSID	81705	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	133.1903	H bond donors	2	ACD/LogP	2.06
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.10 g/cm³
SMILES	c1cc(cc2c1CCC2)N
STD InChIKey	LEWZOBYWGWKNCK-UHFFFAOYAR
Melting Points
35.00	Alfa Aesar
37.50	PHYSPROP

5-aminoindazole C7H7N3^{3, 64}

mp °C	source
Compound Data
Melting point	175.75 °C	448.90 K
CSID	79400	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	133.1506	H bond donors	3	ACD/LogP	0.65
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.37 g/cm³
SMILES	n2cc1cc(ccc1n2)N
STD InChIKey	XBTOSRUBOXQWBO-UHFFFAOYAK
Melting Points
175.00	Alfa Aesar
176.50	PHYSPROP

5-aminoisoquinoline C9H8N2^{3, 64}

mp °C	source
Compound Data
Melting point	128.50 °C	401.65 K
CSID	63931	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	144.1732	H bond donors	2	ACD/LogP	0.68
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.21 g/cm³
SMILES	n2ccc1c(cccc1N)c2
STD InChIKey	DTVYNUOOZIKEEX-UHFFFAOYAV
Melting Points
129.00	Alfa Aesar
128.00	PHYSPROP

5-aminoquinoline C9H8N2^{3, 64}

mp °C	source
Compound Data
Melting point	109.00 °C	382.15 K
CSID	11417	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	144.1732	H bond donors	2	ACD/LogP	0.92
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.21 g/cm³
SMILES	n1cccc2c(cccc12)N
STD InChIKey	XMIAFAKRAAMSGX-UHFFFAOYAV
Melting Points
108.00	Alfa Aesar
110.00	PHYSPROP

5-benzyloxyindole C15H13NO^{3, 64}

mp °C	source
Compound Data
Melting point	100.50 °C	373.65 K
CSID	13959	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	223.2698	H bond donors	1	ACD/LogP	3.71
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.20 g/cm³
SMILES	O(c1cc2c(cc1)ncc2)Cc3ccccc3
STD InChIKey	JCQLPDZCNSVBMS-UHFFFAOYAN
Melting Points
99.00	Alfa Aesar
102.00	PHYSPROP

5-bromo-2-furaldehyde C5H3BrO2^{3, 64}

mp °C	source
Compound Data
Melting point	83.75 °C	356.90 K
CSID	521915	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	174.9801	H bond donors	0	ACD/LogP	1.64
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.75 g/cm³
SMILES	c1cc(oc1C=O)Br
STD InChIKey	WJTFHWXMITZNHS-UHFFFAOYAM
Melting Points
84.00	Alfa Aesar
83.50	PHYSPROP

5-bromo-2-hydroxybenzyl alcohol C7H7BrO2^{3, 64}

mp °C	source
Compound Data
Melting point	111.00 °C	384.15 K
CSID	67879	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	203.0333	H bond donors	2	ACD/LogP	1.31
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.72 g/cm³
SMILES	Brc1cc(c(O)cc1)CO
STD InChIKey	KNKRHSVKIORZQB-UHFFFAOYAQ
Melting Points
109.00	Alfa Aesar
113.00	PHYSPROP

5-bromovaleric acid C5H9BrO2^{3, 64}

mp °C	source
Compound Data
Melting point	39.50 °C	312.65 K
CSID	15526	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	181.0278	H bond donors	1	ACD/LogP	1.38
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.52 g/cm³
SMILES	BrCCCCC(=O)O
STD InChIKey	WNXNUPJZWYOKMW-UHFFFAOYAD
Melting Points
40.00	Alfa Aesar
39.00	PHYSPROP

5-chloro-1,3-dimethoxybenzene C8H9ClO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	34.33 °C	307.48 K
CSID	73537	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	172.6089	H bond donors	0	ACD/LogP	2.99
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.16 g/cm³
SMILES	Clc1cc(OC)cc(OC)c1
STD InChIKey	WQHNWJBSROXROL-UHFFFAOYAD
Melting Points
34.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
34.00	Alfa Aesar
35.00	PHYSPROP

5-chloro-2-hydroxyaniline C6H6ClNO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	141.00 °C	414.15 K
CSID	6995	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	143.5709	H bond donors	3	ACD/LogP	1.67
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.41 g/cm³
SMILES	Clc1cc(N)c(O)cc1
STD InChIKey	SWFNPENEBHAHEB-UHFFFAOYAR
Melting Points
143.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
140.00	Alfa Aesar
140.00	PHYSPROP

5-chloro-2-methylaniline C7H8ClN^{3, 64}

mp °C	source
Compound Data
Melting point	24.50 °C	297.65 K
CSID	6990	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	141.5981	H bond donors	2	ACD/LogP	2.27
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.18 g/cm³
SMILES	Clc1cc(N)c(cc1)C
STD InChIKey	WRZOMWDJOLIVQP-UHFFFAOYAU
Melting Points
23.00	Alfa Aesar
26.00	PHYSPROP

5-chloro-2-nitrobenzoic acid C7H4ClNO4^{3, 64}

mp °C	source
Compound Data
Melting point	138.50 °C	411.65 K
CSID	16358	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	201.564	H bond donors	1	ACD/LogP	2.62
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.60 g/cm³
SMILES	O=[N+]([O-])c1c(cc(Cl)cc1)C(=O)O
STD InChIKey	ZKUYSJHXBFFGPU-UHFFFAOYAZ
Melting Points
138.00	Alfa Aesar
139.00	PHYSPROP

5-chlorodibenzosuberane C15H13Cl^{3, 64}

mp °C	source
Compound Data
Melting point	106.75 °C	379.90 K
CSID	13925	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	228.7167	H bond donors	0	ACD/LogP	3.62
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.19 g/cm³
SMILES	c1ccc2c(c1)CCc3ccccc3C2Cl
STD InChIKey	QPERNSDCEUTOTE-UHFFFAOYAZ
Melting Points
107.00	Alfa Aesar
106.50	PHYSPROP

5-chlorosalicylaldehyde C7H5ClO2^{3, 64}

mp °C	source
Compound Data
Melting point	100.65 °C	373.80 K
CSID	11971	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	156.5664	H bond donors	1	ACD/LogP	2.57
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.40 g/cm³
SMILES	Clc1cc(C=O)c(O)cc1
STD InChIKey	FUGKCSRLAQKUHG-UHFFFAOYAF
Melting Points
101.00	Alfa Aesar
100.30	PHYSPROP

5-chlorosalicylic acid C7H5ClO3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	172.17 °C	445.32 K
CSID	9075	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	172.5658	H bond donors	2	ACD/LogP	3.42
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.54 g/cm³
SMILES	Clc1cc(C(=O)O)c(O)cc1
STD InChIKey	NKBASRXWGAGQDP-UHFFFAOYAL
Melting Points
171.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
174.00	Alfa Aesar
171.50	PHYSPROP

5-cyanoindole C9H6N2^{3, 64}

mp °C	source
Compound Data
Melting point	106.50 °C	379.65 K
CSID	25604	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	142.1573	H bond donors	1	ACD/LogP	2.36
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.24 g/cm³
SMILES	N#Cc1cc2c(cc1)ncc2
STD InChIKey	YHYLDEVWYOFIJK-UHFFFAOYAP
Melting Points
106.00	Alfa Aesar
107.00	PHYSPROP

5-ethyl-2-methylpyridine C8H11N^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-70.97 °C	202.18 K
CSID	21105900	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	121.1796	H bond donors	0	ACD/LogP	2.18
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.92 g/cm³
SMILES	CCc1cnc(C)cc1
STD InChIKey	NTSLROIKFLNUIJ-UHFFFAOYAH
Melting Points
-71.00	Alfa Aesar
-71.00	Oxford University MSDS
-70.90	PHYSPROP

5-fluoro-2-nitrophenol C6H4FNO3^{3, 64}

mp °C	source
Compound Data
Melting point	34.50 °C	307.65 K
CSID	9549	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	157.0993	H bond donors	1	ACD/LogP	1.96
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.51 g/cm³
SMILES	O=[N+]([O-])c1ccc(F)cc1O
STD InChIKey	QQURWFRNETXFTN-UHFFFAOYAE
Melting Points
33.00	Alfa Aesar
36.00	PHYSPROP

5-fluorouracil C4H3FN2O2^{32, 44, 64}

mp °C	source
Compound Data
Melting point	282.00 °C	555.15 K
CSID	3268	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	130.0772	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.54 g/cm³
SMILES	c1c(c(=O)[nH]c(=O)[nH]1)F
STD InChIKey	GHASVSINZRGABV-UHFFFAOYAG
Melting Points
281.00	DrugBank
282.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
283.00	PHYSPROP

5-hydrofuran-2-one C4H4O2^{3, 64}

mp °C	source
Compound Data
Melting point	4.25 °C	277.40 K
CSID	9917	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	84.0734	H bond donors	0	ACD/LogP	-0.84
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.21 g/cm³
SMILES	O=C\1OC/C=C/1
STD InChIKey	VIHAEDVKXSOUAT-UHFFFAOYAD
Melting Points
4.00	Alfa Aesar
4.50	PHYSPROP

5-hydroxy-3,4-dimethoxybenzoic acid C9H10O5^{3, 48}

mp °C	source
Compound Data
Melting point	195.50 °C	468.65 K
CSID	67282	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	198.1727	H bond donors	2	ACD/LogP	1.50
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.33 g/cm³
SMILES	O=C(O)c1cc(O)c(OC)c(OC)c1
STD InChIKey	WFIBQVFJXGQICQ-UHFFFAOYAL
Melting Points
196.00	Alfa Aesar
195.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

5-hydroxyindole C8H7NO^{3, 64}

mp °C	source
Compound Data
Melting point	108.25 °C	381.40 K
CSID	15244	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	133.1473	H bond donors	2	ACD/LogP	0.97
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.33 g/cm³
SMILES	c1cc2c(cc[nH]2)cc1O
STD InChIKey	LMIQERWZRIFWNZ-UHFFFAOYAS
Melting Points
109.00	Alfa Aesar
107.50	PHYSPROP

5-hydroxymethylfurfural C6H6O3^{3, 64}

mp °C	source
Compound Data
Melting point	32.75 °C	305.90 K
CSID	207215	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	126.11	H bond donors	1	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.29 g/cm³
SMILES	c1cc(oc1CO)C=O
STD InChIKey	NOEGNKMFWQHSLB-UHFFFAOYAB
Melting Points
34.00	Alfa Aesar
31.50	PHYSPROP

5-indanol C9H10O^{3, 64}

mp °C	source
Compound Data
Melting point	55.50 °C	328.65 K
CSID	14390	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	134.1751	H bond donors	1	ACD/LogP	2.60
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.15 g/cm³
SMILES	Oc1ccc2c(c1)CCC2
STD InChIKey	PEHSSTUGJUBZBI-UHFFFAOYAE
Melting Points
53.00	Alfa Aesar
58.00	PHYSPROP

5-isopropyl-2-methylphenol C10H14O^{61, 64}

mp °C	source
Compound Data
Melting point	1.50 °C	274.65 K
CSID	21105867	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	150.2176	H bond donors	1	ACD/LogP	3.28
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.97 g/cm³
SMILES	Cc1ccc(cc1O)C(C)C
STD InChIKey	RECUKUPTGUEGMW-UHFFFAOYAI
Melting Points
2.00	Oxford University MSDS
1.00	PHYSPROP

5-mercapto-1-methyltetrazole C2H4N4S^{3, 48}

mp °C	source
Compound Data
Melting point	124.50 °C	397.65 K
CSID	2005963	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	116.145	H bond donors	1	ACD/LogP	-1.09
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.69 g/cm³
SMILES	S=C1/N=N\NN1C
STD InChIKey	XOHZHMUQBFJTNH-UHFFFAOYAZ
Melting Points
127.00	Alfa Aesar
122.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

5-methoxybenzofuroxan C7H6N2O3^{3, 48}

mp °C	source
Compound Data
Melting point	117.50 °C	390.65 K
CSID	284177	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	166.1341	H bond donors	0	ACD/LogP	1.34
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.46 g/cm³
SMILES	[O-][n+]1onc2cc(OC)ccc12
STD InChIKey	ABSKHUSUHODMEL-UHFFFAOYAG
Melting Points
117.00	Alfa Aesar
118.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

5-methoxyindole C9H9NO^{3, 64}

mp °C	source
Compound Data
Melting point	55.50 °C	328.65 K
CSID	13272	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	147.1739	H bond donors	1	ACD/LogP	2.06
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.17 g/cm³
SMILES	COc1ccc2c(c1)cc[nH]2
STD InChIKey	DWAQDRSOVMLGRQ-UHFFFAOYAJ
Melting Points
54.00	Alfa Aesar
57.00	PHYSPROP

5-methyl-1-hexyne C7H12^{4, 64}

mp °C	source
Compound Data
Melting point	-124.50 °C	148.65 K
CSID	121154	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	96.1702	H bond donors	0	ACD/LogP	2.94
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.75 g/cm³
SMILES	C#CCCC(C)C
STD InChIKey	HKNANEMUCJGPMS-UHFFFAOYAS
Melting Points
-124.00	American Petroleum Institute. Research Project 44; Selected ...
-125.00	PHYSPROP

5-methyl-2-hexyne C7H12^{4, 64}

mp °C	source
Compound Data
Melting point	-92.95 °C	180.20 K
CSID	126201	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	96.1702	H bond donors	0	ACD/LogP	2.87
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.75 g/cm³
SMILES	C(#CCC(C)C)C
STD InChIKey	SVGAHRUSRQTQES-UHFFFAOYAO
Melting Points
-93.00	American Petroleum Institute. Research Project 44; Selected ...
-92.90	PHYSPROP

5-methyl-2-nitrophenol C7H7NO3^{3, 64}

mp °C	source
Compound Data
Melting point	54.00 °C	327.15 K
CSID	12263	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	153.1354	H bond donors	1	ACD/LogP	2.17
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.32 g/cm³
SMILES	O=[N+]([O-])c1ccc(cc1O)C
STD InChIKey	NQXUSSVLFOBRSE-UHFFFAOYAG
Melting Points
55.00	Alfa Aesar
53.00	PHYSPROP

5-methylbenzimidazole C8H8N2^{3, 32, 64}

mp °C	source
Compound Data
Melting point	114.17 °C	387.32 K
CSID	11484	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	132.1625	H bond donors	1	ACD/LogP	1.84
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.19 g/cm³
SMILES	n2c1ccc(cc1nc2)C
STD InChIKey	RWXZXCZBMQPOBF-UHFFFAOYAW
Melting Points
115.00	Alfa Aesar
112.00	DrugBank
115.50	PHYSPROP

5-methylbenzofurazan N-oxide C7H6N2O2^{3, 48}

mp °C	source
Compound Data
Melting point	96.50 °C	369.65 K
CSID	123905	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	150.1347	H bond donors	0	ACD/LogP	1.89
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.40 g/cm³
SMILES	[O-][n+]1onc2cc(ccc12)C
STD InChIKey	HCWVKDOCXDWFEH-UHFFFAOYAO
Melting Points
97.00	Alfa Aesar
96.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

5-methylbenzotriazole C7H7N3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	81.17 °C	354.32 K
CSID	8381	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	133.1506	H bond donors	1	ACD/LogP	1.60
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.27 g/cm³
SMILES	n1c2ccc(cc2nn1)C
STD InChIKey	LRUDIIUSNGCQKF-UHFFFAOYAO
Melting Points
81.00	Alfa Aesar
81.50	Oxford University MSDS
81.00	PHYSPROP

5-methylnonane C10H22^{4, 64}

mp °C	source
Compound Data
Melting point	-87.85 °C	185.30 K
CSID	25609	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	142.2817	H bond donors	0	ACD/LogP	5.88
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.73 g/cm³
SMILES	CCCCC(CCCC)C
STD InChIKey	TYSIILFJZXHVPU-UHFFFAOYAA
Melting Points
-88.00	American Petroleum Institute. Research Project 44; Selected ...
-87.70	PHYSPROP

5-methylpyrimidine C5H6N2^{3, 64, 64}

mp °C	source
Compound Data
Melting point	30.83 °C	303.98 K
CSID	67424	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	94.1145	H bond donors	0	ACD/LogP	0.01
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.02 g/cm³
SMILES	Cc1cncnc1
STD InChIKey	TWGNOYAGHYUFFR-UHFFFAOYAP
Melting Points
30.00	Alfa Aesar
32.00	PHYSPROP
30.50	PHYSPROP

5-methylsalicylic acid C8H8O3^{3, 64}

mp °C	source
Compound Data
Melting point	152.00 °C	425.15 K
CSID	6707	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	152.1473	H bond donors	2	ACD/LogP	2.52
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.30 g/cm³
SMILES	O=C(O)c1cc(ccc1O)C
STD InChIKey	DLGBEGBHXSAQOC-UHFFFAOYAZ
Melting Points
153.00	Alfa Aesar
151.00	PHYSPROP

5-nitro-1,2-dihydroacenaphthylene C12H9NO2^{61, 64}

mp °C	source
Compound Data
Melting point	103.25 °C	376.40 K
CSID	11276	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	199.2054	H bond donors	0	ACD/LogP	3.92
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.36 g/cm³
SMILES	[O-][N+](=O)c1ccc3c2c1cccc2CC3
STD InChIKey	CUARLQDWYSRQDF-UHFFFAOYAL
Melting Points
103.50	Oxford University MSDS
103.00	PHYSPROP

5-nitro-1,3-dimethylbenzene C8H9NO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	73.33 °C	346.48 K
CSID	7148	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	151.1626	H bond donors	0	ACD/LogP	2.87
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.13 g/cm³
SMILES	[O-][N+](=O)c1cc(cc(c1)C)C
STD InChIKey	BYFNZOKBMZKTSC-UHFFFAOYAW
Melting Points
74.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
71.00	Alfa Aesar
75.00	PHYSPROP

5-nitro-2-furaldehyde C5H3NO4^{3, 64}

mp °C	source
Compound Data
Melting point	35.75 °C	308.90 K
CSID	12249	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	141.0816	H bond donors	0	ACD/LogP	0.51
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.47 g/cm³
SMILES	O=Cc1oc([N+](=O)[O-])cc1
STD InChIKey	SXINBFXPADXIEY-UHFFFAOYAX
Melting Points
36.00	Alfa Aesar
35.50	PHYSPROP

5-nitro-2-furaldehyde diacetate C9H9NO7^{3, 64}

mp °C	source
Compound Data
Melting point	90.50 °C	363.65 K
CSID	6830	H bond acceptors	8	Rule of 5 violations	0
Molecular weight	243.1703	H bond donors	0	ACD/LogP	0.18
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.40 g/cm³
SMILES	O=[N+]([O-])c1oc(cc1)C(OC(=O)C)OC(=O)C
STD InChIKey	HSXKWKJCZNRMJO-UHFFFAOYAS
Melting Points
90.00	Alfa Aesar
91.00	PHYSPROP

5-nitro-2-furoic acid C5H3NO5^{3, 48, 64}

mp °C	source
Compound Data
Melting point	185.67 °C	458.82 K
CSID	12057	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	157.08	H bond donors	1	ACD/LogP	0.23
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.63 g/cm³
SMILES	c1cc(oc1C(=O)O)[N+](=O)[O-]
STD InChIKey	IODMEDPPCXSFLD-UHFFFAOYAZ
Melting Points
187.00	Alfa Aesar
184.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
186.00	PHYSPROP

5-nitroisoquinoline C9H6N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	109.00 °C	382.15 K
CSID	62303	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	174.1561	H bond donors	0	ACD/LogP	1.69
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.35 g/cm³
SMILES	[O-][N+](=O)c1cccc2c1ccnc2
STD InChIKey	PYGMPFQCCWBTJQ-UHFFFAOYAT
Melting Points
108.00	Alfa Aesar
110.00	PHYSPROP

5-nitrosalicylic acid C7H5NO5^{3, 64}

mp °C	source
Compound Data
Melting point	230.75 °C	503.90 K
CSID	7042	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	183.1183	H bond donors	2	ACD/LogP	2.35
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.63 g/cm³
SMILES	O=C(O)c1cc(ccc1O)[N+]([O-])=O
STD InChIKey	PPDRLQLKHRZIJC-UHFFFAOYAT
Melting Points
232.00	Alfa Aesar
229.50	PHYSPROP

5-oxohexanoic acid C6H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	12.75 °C	285.90 K
CSID	17383	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	130.1418	H bond donors	1	ACD/LogP	-0.13
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.09 g/cm³
SMILES	O=C(C)CCCC(=O)O
STD InChIKey	MGTZCLMLSSAXLD-UHFFFAOYAE
Melting Points
12.00	Alfa Aesar
13.50	PHYSPROP

5-phenylvaleric acid C11H14O2^{3, 64}

mp °C	source
Compound Data
Melting point	58.25 °C	331.40 K
CSID	15886	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	178.2277	H bond donors	1	ACD/LogP	2.70
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.07 g/cm³
SMILES	O=C(O)CCCCc1ccccc1
STD InChIKey	BYHDDXPKOZIZRV-UHFFFAOYAD
Melting Points
59.00	Alfa Aesar
57.50	PHYSPROP

5-t-butyl-1,3-dimethylbenzene C12H18^{3, 64}

mp °C	source
Compound Data
Melting point	-20.00 °C	253.15 K
CSID	7100	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	162.2713	H bond donors	0	ACD/LogP	4.83
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.86 g/cm³
SMILES	c1c(cc(cc1C(C)(C)C)C)C
STD InChIKey	FZSPYHREEHYLCB-UHFFFAOYAL
Melting Points
-22.00	Alfa Aesar
-18.00	PHYSPROP

5,5-dimethylcyclohexane-1,3-dione C8H12O2^{3, 61}

mp °C	source
Compound Data
Melting point	148.25 °C	421.40 K
CSID	29091	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	140.1797	H bond donors	0	ACD/LogP	0.15
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.02 g/cm³
SMILES	O=C1CC(=O)CC(C)(C)C1
STD InChIKey	BADXJIPKFRBFOT-UHFFFAOYAX
Melting Points
148.00	Alfa Aesar
148.50	Oxford University MSDS

5,5-dimethylhydantoin C5H8N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	177.00 °C	450.15 K
CSID	6246	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	128.1292	H bond donors	2	ACD/LogP	-0.66
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.14 g/cm³
SMILES	O=C1NC(=O)NC1(C)C
STD InChIKey	YIROYDNZEPTFOL-UHFFFAOYAJ
Melting Points
176.00	Alfa Aesar
178.00	PHYSPROP

5,5-dimethyloxazolidine-2,4-dione C5H7NO3^{3, 64}

mp °C	source
Compound Data
Melting point	77.75 °C	350.90 K
CSID	2972	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	129.114	H bond donors	1	ACD/LogP	0.15
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.20 g/cm³
SMILES	O=C1NC(=O)OC1(C)C
STD InChIKey	JYJFNDQBESEHJQ-UHFFFAOYAJ
Melting Points
79.00	Alfa Aesar
76.50	PHYSPROP

5,6-dichloro-2-benzofuran-1,3-dione C8H2Cl2O3^{48, 64}

mp °C	source
Compound Data
Melting point	187.00 °C	460.15 K
CSID	63515	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	217.0057	H bond donors	0	ACD/LogP	2.67
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.72 g/cm³
SMILES	Clc1cc2C(=O)OC(=O)c2cc1Cl
STD InChIKey	ULSOWUBMELTORB-UHFFFAOYAF
Melting Points
186.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
188.00	PHYSPROP

5,6-dimethylbenzimidazole C9H10N2^{3, 32, 64}

mp °C	source
Compound Data
Melting point	205.00 °C	478.15 K
CSID	655	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	146.1891	H bond donors	1	ACD/LogP	2.31
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.15 g/cm³
SMILES	n2c1cc(c(cc1nc2)C)C
STD InChIKey	LJUQGASMPRMWIW-UHFFFAOYAV
Melting Points
204.00	Alfa Aesar
205.50	DrugBank
205.50	PHYSPROP

5,6,7,8-tetrahydro-2-naphthol C10H12O^{3, 64}

mp °C	source
Compound Data
Melting point	59.50 °C	332.65 K
CSID	13667	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	148.2017	H bond donors	1	ACD/LogP	3.17
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.10 g/cm³
SMILES	Oc1ccc2c(c1)CCCC2
STD InChIKey	UMKXSOXZAXIOPJ-UHFFFAOYAJ
Melting Points
62.00	Alfa Aesar
57.00	PHYSPROP

5,7-dibromo-8-hydroxyquinoline C9H5Br2NO^{3, 64}

mp °C	source
Compound Data
Melting point	198.50 °C	471.65 K
CSID	2359	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	302.9501	H bond donors	1	ACD/LogP	3.88
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.05 g/cm³
SMILES	Brc1c(O)c2ncccc2c(Br)c1
STD InChIKey	ZDASUJMDVPTNTF-UHFFFAOYAL
Melting Points
201.00	Alfa Aesar
196.00	PHYSPROP

5,7-dichloro-8-hydroxyquinoline C9H5Cl2NO^{3, 32, 64}

mp °C	source
Compound Data
Melting point	180.00 °C	453.15 K
CSID	2621	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	214.0481	H bond donors	1	ACD/LogP	3.75
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.54 g/cm³
SMILES	Clc1c(O)c2ncccc2c(Cl)c1
STD InChIKey	WDFKMLRRRCGAKS-UHFFFAOYAZ
Melting Points
181.00	Alfa Aesar
179.50	DrugBank
179.50	PHYSPROP

5,7-dimethoxycoumarin C11H10O4^{3, 64}

mp °C	source
Compound Data
Melting point	148.50 °C	421.65 K
CSID	2673	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	206.1947	H bond donors	0	ACD/LogP	2.06
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.25 g/cm³
SMILES	O=C/2Oc1cc(OC)cc(OC)c1\C=C\2
STD InChIKey	NXJCRELRQHZBQA-UHFFFAOYAC
Melting Points
148.00	Alfa Aesar
149.00	PHYSPROP

6-(3,4,5-trimethoxybenzamido)hexanoic acid C16H23NO6^{9, 48, 64}

mp °C	source
Compound Data
Melting point	121.33 °C	394.48 K
CSID	28425	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	325.3569	H bond donors	2	ACD/LogP	0.54
Phase 25 °C	solid	Rotatable bonds	10	Predicted density	1.17 g/cm³
SMILES	O=C(O)CCCCCNC(=O)c1cc(OC)c(OC)c(OC)c1
STD InChIKey	MPTXLVRHYGBOQY-UHFFFAOYAV
Melting Points
121.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
121.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
122.00	PHYSPROP

6-acetamidohexanoic acid C8H15NO3^{3, 64}

mp °C	source
Compound Data
Melting point	104.25 °C	377.40 K
CSID	1928	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	173.2096	H bond donors	2	ACD/LogP	-0.50
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.07 g/cm³
SMILES	O=C(NCCCCCC(=O)O)C
STD InChIKey	WDSCBUNMANHPFH-UHFFFAOYAB
Melting Points
104.00	Alfa Aesar
104.50	PHYSPROP

6-amino-1-hexanol C6H15NO^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	56.50 °C	329.65 K
CSID	18801	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	117.1894	H bond donors	3	ACD/LogP	-0.01
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	0.91 g/cm³
SMILES	OCCCCCCN
STD InChIKey	SUTWPJHCRAITLU-UHFFFAOYAA
Melting Points
56.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
57.00	Alfa Aesar
56.00	Oxford University MSDS
57.00	PHYSPROP

6-aminobenzothiazole C7H6N2S^{3, 64}

mp °C	source
Compound Data
Melting point	87.50 °C	360.65 K
CSID	61585	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	150.2009	H bond donors	2	ACD/LogP	0.73
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.38 g/cm³
SMILES	n1c2ccc(cc2sc1)N
STD InChIKey	FAYAYUOZWYJNBD-UHFFFAOYAX
Melting Points
88.00	Alfa Aesar
87.00	PHYSPROP

6-aminonicotinamide C6H7N3O^{3, 64}

mp °C	source
Compound Data
Melting point	246.75 °C	519.90 K
CSID	9128	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	137.1393	H bond donors	4	ACD/LogP	0.41
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.32 g/cm³
SMILES	O=C(c1cnc(N)cc1)N
STD InChIKey	ZLWYEPMDOUQDBW-UHFFFAOYAD
Melting Points
247.00	Alfa Aesar
246.50	PHYSPROP

6-aminoquinoline C9H8N2^{3, 64}

mp °C	source
Compound Data
Melting point	115.50 °C	388.65 K
CSID	10895	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	144.1732	H bond donors	2	ACD/LogP	1.26
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.21 g/cm³
SMILES	n1cccc2cc(ccc12)N
STD InChIKey	RJSRSRITMWVIQT-UHFFFAOYAK
Melting Points
117.00	Alfa Aesar
114.00	PHYSPROP

6-aza-2-thiothymine C4H5N3OS^{3, 64}

mp °C	source
Compound Data
Melting point	219.25 °C	492.40 K
CSID	1061203	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	143.167	H bond donors	2	ACD/LogP	-1.46
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.63 g/cm³
SMILES	O=C1\C(=N/NC(=S)N1)C
STD InChIKey	NKOPQOSBROLOFP-UHFFFAOYAI
Melting Points
220.00	Alfa Aesar
218.50	PHYSPROP

6-azathymine C4H5N3O2^{3, 64}

mp °C	source
Compound Data
Melting point	212.00 °C	485.15 K
CSID	63453	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	127.1014	H bond donors	2	ACD/LogP	-0.31
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.67 g/cm³
SMILES	O=C1\C(=N/NC(=O)N1)C
STD InChIKey	XZWMZFQOHTWGQE-UHFFFAOYAT
Melting Points
213.00	Alfa Aesar
211.00	PHYSPROP

6-azauracil C3H3N3O2^{3, 64}

mp °C	source
Compound Data
Melting point	275.25 °C	548.40 K
CSID	61352	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	113.0748	H bond donors	2	ACD/LogP	-0.59
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.86 g/cm³
SMILES	O=C1\C=N/NC(=O)N1
STD InChIKey	SSPYSWLZOPCOLO-UHFFFAOYAO
Melting Points
276.00	Alfa Aesar
274.50	PHYSPROP

6-benzylaminopurine C12H11N5^{3, 61, 64}

mp °C	source
Compound Data
Melting point	232.17 °C	505.32 K
CSID	56177	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	225.2492	H bond donors	2	ACD/LogP	0.54
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.39 g/cm³
SMILES	n1c(c2c(nc1)ncn2)NCc3ccccc3
STD InChIKey	NWBJYWHLCVSVIJ-UHFFFAOYAZ
Melting Points
231.00	Alfa Aesar
231.00	Oxford University MSDS
234.50	PHYSPROP

6-bromohexanoic acid C6H11BrO2^{3, 64}

mp °C	source
Compound Data
Melting point	34.50 °C	307.65 K
CSID	19037	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	195.0543	H bond donors	1	ACD/LogP	1.70
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.44 g/cm³
SMILES	BrCCCCCC(=O)O
STD InChIKey	NVRVNSHHLPQGCU-UHFFFAOYAQ
Melting Points
34.00	Alfa Aesar
35.00	PHYSPROP

6-chloro-2,4-dinitroaniline C6H4ClN3O4^{2, 3}

mp °C	source
Compound Data
Melting point	155.50 °C	428.65 K
CSID	17987	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	217.5667	H bond donors	2	ACD/LogP	3.38
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.71 g/cm³
SMILES	Clc1cc(cc([N+]([O-])=O)c1N)[N+]([O-])=O
STD InChIKey	LHRIICYSGQGXSX-UHFFFAOYAO
Melting Points
157.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
154.00	Alfa Aesar

6-chloroindole C8H6ClN^{3, 64}

mp °C	source
Compound Data
Melting point	89.50 °C	362.65 K
CSID	78578	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	151.5929	H bond donors	1	ACD/LogP	2.74
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.33 g/cm³
SMILES	Clc1ccc2c(c1)ncc2
STD InChIKey	YTYIMDRWPTUAHP-UHFFFAOYAC
Melting Points
89.00	Alfa Aesar
90.00	PHYSPROP

6-chorothymol C10H13ClO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	60.67 °C	333.82 K
CSID	6716	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	184.6626	H bond donors	1	ACD/LogP	4.22
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.11 g/cm³
SMILES	Clc1cc(c(O)cc1C)C(C)C
STD InChIKey	KFZXVMNBUMVKLN-UHFFFAOYAM
Melting Points
60.00	Alfa Aesar
59.00	Oxford University MSDS
63.00	PHYSPROP

6-ethylresorcinol C8H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	97.75 °C	370.90 K
CSID	16931	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	138.1638	H bond donors	2	ACD/LogP	1.75
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.16 g/cm³
SMILES	Oc1cc(O)ccc1CC
STD InChIKey	VGMJYYDKPUPTID-UHFFFAOYAW
Melting Points
97.00	Alfa Aesar
98.50	PHYSPROP

6-heptenoic acid C7H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	-6.25 °C	266.90 K
CSID	63871	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	128.169	H bond donors	1	ACD/LogP	1.93
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.96 g/cm³
SMILES	O=C(O)CCCC\C=C
STD InChIKey	RWNJOXUVHRXHSD-UHFFFAOYAN
Melting Points
-6.00	Alfa Aesar
-6.50	PHYSPROP

6-methoxy-1-tetralone C11H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	78.50 °C	351.65 K
CSID	13490	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	176.2118	H bond donors	0	ACD/LogP	2.69
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.12 g/cm³
SMILES	O=C2c1c(cc(OC)cc1)CCC2
STD InChIKey	MNALUTYMBUBKNX-UHFFFAOYAS
Melting Points
79.00	Alfa Aesar
78.00	PHYSPROP

6-methoxyacacetin C17H14O6^{47, 64}

mp °C	source
Compound Data
Melting point	223.00 °C	496.15 K
CSID	4478521	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	314.2895	H bond donors	2	ACD/LogP	2.64
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.40 g/cm³
SMILES	O=C\1c3c(O)c(OC)c(O)cc3O/C(=C/1)c2ccc(OC)cc2
STD InChIKey	GPQLHGCIAUEJQK-UHFFFAOYAB
Melting Points
225.00	IUCr
221.00	PHYSPROP

6-methyl-5-hepten-2-one C8H14O^{3, 64}

mp °C	source
Compound Data
Melting point	-67.05 °C	206.10 K
CSID	9478	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	126.1962	H bond donors	0	ACD/LogP	2.09
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.83 g/cm³
SMILES	O=C(C)CC\C=C(/C)C
STD InChIKey	UHEPJGULSIKKTP-UHFFFAOYAX
Melting Points
-67.00	Alfa Aesar
-67.10	PHYSPROP

6-methylcoumarin C10H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	76.25 °C	349.40 K
CSID	6825	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	160.1693	H bond donors	0	ACD/LogP	1.85
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.20 g/cm³
SMILES	O=C/2Oc1ccc(cc1\C=C\2)C
STD InChIKey	FXFYOPQLGGEACP-UHFFFAOYAB
Melting Points
76.00	Alfa Aesar
76.50	PHYSPROP

6-nitrobenzimidazole C7H5N3O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	208.33 °C	481.48 K
CSID	6927	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	163.1335	H bond donors	1	ACD/LogP	1.64
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.52 g/cm³
SMILES	[O-][N+](=O)c1ccc2ncnc2c1
STD InChIKey	XPAZGLFMMUODDK-UHFFFAOYAW
Melting Points
209.00	Alfa Aesar
208.00	Oxford University MSDS
208.00	PHYSPROP

6-nitrophthalide C8H5NO4^{3, 64}

mp °C	source
Compound Data
Melting point	144.00 °C	417.15 K
CSID	194210	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	179.1296	H bond donors	0	ACD/LogP	0.61
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.52 g/cm³
SMILES	[O-][N+](=O)c1cc2C(=O)OCc2cc1
STD InChIKey	RNWGZXAHUPFXLL-UHFFFAOYAN
Melting Points
143.00	Alfa Aesar
145.00	PHYSPROP

6-nitropiperonal C8H5NO5^{3, 64}

mp °C	source
Compound Data
Melting point	94.25 °C	367.40 K
CSID	12310	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	195.129	H bond donors	0	ACD/LogP	1.56
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.57 g/cm³
SMILES	[O-][N+](=O)c1c(cc2OCOc2c1)C=O
STD InChIKey	NRZWECORTTWSEF-UHFFFAOYAY
Melting Points
95.00	Alfa Aesar
93.50	PHYSPROP

6-phenylhexanoic acid C12H16O2^{3, 64}

mp °C	source
Compound Data
Melting point	20.50 °C	293.65 K
CSID	71995	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	192.2542	H bond donors	1	ACD/LogP	3.23
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	1.05 g/cm³
SMILES	O=C(O)CCCCCc1ccccc1
STD InChIKey	JTXZPQIXIXYMDY-UHFFFAOYAZ
Melting Points
18.00	Alfa Aesar
23.00	PHYSPROP

6-undecanone C11H22O^{2, 64}

mp °C	source
Compound Data
Melting point	14.75 °C	287.90 K
CSID	12972	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	170.2918	H bond donors	0	ACD/LogP	4.09
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	0.82 g/cm³
SMILES	O=C(CCCCC)CCCCC
STD InChIKey	ZPQAKYPOZRXKFA-UHFFFAOYAY
Melting Points
15.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
14.50	PHYSPROP

7-azaindole C7H6N2^{3, 64}

mp °C	source
Compound Data
Melting point	105.50 °C	378.65 K
CSID	8867	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	118.1359	H bond donors	1	ACD/LogP	1.82
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.24 g/cm³
SMILES	c1cc2cc[nH]c2nc1
STD InChIKey	MVXVYAKCVDQRLW-UHFFFAOYAE
Melting Points
105.00	Alfa Aesar
106.00	PHYSPROP

7-hydroxycoumarin C9H6O3^{3, 64}

mp °C	source
Compound Data
Melting point	230.25 °C	503.40 K
CSID	4444774	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	162.1421	H bond donors	1	ACD/LogP	1.58
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	c1cc(cc2c1ccc(=O)o2)O
STD InChIKey	ORHBXUUXSCNDEV-UHFFFAOYAL
Melting Points
230.00	Alfa Aesar
230.50	PHYSPROP

7-isopropyl-1-methylphenanthrene C18H18^{61, 64}

mp °C	source
Compound Data
Melting point	100.00 °C	373.15 K
CSID	9805	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	234.3355	H bond donors	0	ACD/LogP	6.49
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.05 g/cm³
SMILES	Cc1cccc2c1ccc3c2ccc(c3)C(C)C
STD InChIKey	NXLOLUFNDSBYTP-UHFFFAOYAL
Melting Points
99.00	Oxford University MSDS
101.00	PHYSPROP

7-methylindole C9H8N^{3, 64}

mp °C	source
Compound Data
Melting point	84.50 °C	357.65 K
CSID	63459	H bond acceptors	NA	Rule of 5 violations	NA
Molecular weight	130.1665	H bond donors	NA	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	NA	Predicted density	0.00 g/cm³
SMILES	Cc1cccc2c1[nH]cc2
STD InChIKey	KGWPHCDTOLQQEP-UHFFFAOYAX
Melting Points
84.00	Alfa Aesar
85.00	PHYSPROP

7-methylquinoline C10H9N^{61, 64}

mp °C	source
Compound Data
Melting point	37.75 °C	310.90 K
CSID	11433	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	143.1852	H bond donors	0	ACD/LogP	2.54
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.08 g/cm³
SMILES	n1cccc2ccc(cc12)C
STD InChIKey	KDYVCOSVYOSHOL-UHFFFAOYAQ
Melting Points
36.50	Oxford University MSDS
39.00	PHYSPROP

7-oxobenz[de]anthracene C17H10O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	171.00 °C	444.15 K
CSID	6442	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	230.2607	H bond donors	0	ACD/LogP	4.81
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.29 g/cm³
SMILES	O=C3c4c(c2cccc1cccc3c12)cccc4
STD InChIKey	HUKPVYBUJRAUAG-UHFFFAOYAL
Melting Points
173.00	Alfa Aesar
170.00	Oxford University MSDS
170.00	PHYSPROP

8-amino-2-naphthol C10H9NO^{3, 64}

mp °C	source
Compound Data
Melting point	207.00 °C	480.15 K
CSID	8055	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	159.1846	H bond donors	3	ACD/LogP	1.43
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.28 g/cm³
SMILES	Oc2ccc1c(c(ccc1)N)c2
STD InChIKey	KVHHMYZBFBSVDI-UHFFFAOYAQ
Melting Points
208.00	Alfa Aesar
206.00	PHYSPROP

8-aminoquinoline C9H8N2^{3, 64}

mp °C	source
Compound Data
Melting point	67.50 °C	340.65 K
CSID	10881	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	144.1732	H bond donors	2	ACD/LogP	1.88
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.21 g/cm³
SMILES	n1cccc2cccc(N)c12
STD InChIKey	WREVVZMUNPAPOV-UHFFFAOYAR
Melting Points
65.00	Alfa Aesar
70.00	PHYSPROP

8-bromooctanoic acid C8H15BrO2^{3, 35, 64}

mp °C	source
Compound Data
Melting point	38.67 °C	311.82 K
CSID	477171	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	223.1075	H bond donors	1	ACD/LogP	2.76
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.32 g/cm³
SMILES	BrCCCCCCCC(=O)O
STD InChIKey	BKJFDZSBZWHRNH-UHFFFAOYAK
Melting Points
39.00	Alfa Aesar
38.50	EPISuite-ChemSpider
38.50	PHYSPROP

8-hydroxy-2-methylquinoline C10H9NO^{3, 64}

mp °C	source
Compound Data
Melting point	72.90 °C	346.05 K
CSID	12669	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	159.1846	H bond donors	1	ACD/LogP	2.33
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.21 g/cm³
SMILES	Oc1cccc2ccc(nc12)C
STD InChIKey	NBYLBWHHTUWMER-UHFFFAOYAF
Melting Points
72.00	Alfa Aesar
73.80	PHYSPROP

8-hydroxyquinoline C9H7NO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	75.17 °C	348.32 K
CSID	1847	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	145.158	H bond donors	1	ACD/LogP	1.90
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.26 g/cm³
SMILES	c1cc2cccnc2c(c1)O
STD InChIKey	MCJGNVYPOGVAJF-UHFFFAOYAG
Melting Points
74.00	Alfa Aesar
76.00	Oxford University MSDS
75.50	PHYSPROP

8-nitroquinoline C9H6N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	89.00 °C	362.15 K
CSID	11337	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	174.1561	H bond donors	0	ACD/LogP	1.47
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.35 g/cm³
SMILES	[O-][N+](=O)c1cccc2cccnc12
STD InChIKey	OQHHSGRZCKGLCY-UHFFFAOYAK
Melting Points
88.00	Alfa Aesar
90.00	PHYSPROP

9-bromofluorene C13H9Br^{3, 64}

mp °C	source
Compound Data
Melting point	103.25 °C	376.40 K
CSID	15216	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	245.1146	H bond donors	0	ACD/LogP	4.28
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.51 g/cm³
SMILES	BrC3c1ccccc1c2c3cccc2
STD InChIKey	AHCDKANCCBEQJJ-UHFFFAOYAL
Melting Points
103.00	Alfa Aesar
103.50	PHYSPROP

9-bromophenanthrene C14H9Br^{3, 64}

mp °C	source
Compound Data
Melting point	64.25 °C	337.40 K
CSID	10834	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	257.1253	H bond donors	0	ACD/LogP	5.45
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.48 g/cm³
SMILES	Brc2cc3c(c1c2cccc1)cccc3
STD InChIKey	RSQXKVWKJVUZDG-UHFFFAOYAG
Melting Points
64.00	Alfa Aesar
64.50	PHYSPROP

9-ethylcarbazole C14H13N^{3, 61, 64}

mp °C	source
Compound Data
Melting point	68.67 °C	341.82 K
CSID	6575	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	195.2597	H bond donors	0	ACD/LogP	4.52
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.07 g/cm³
SMILES	c1cccc3c1c2c(cccc2)n3CC
STD InChIKey	PLAZXGNBGZYJSA-UHFFFAOYAZ
Melting Points
69.00	Alfa Aesar
69.00	Oxford University MSDS
68.00	PHYSPROP

9-fluorenol C13H10O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	154.33 °C	427.48 K
CSID	66916	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	182.2179	H bond donors	1	ACD/LogP	2.51
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.25 g/cm³
SMILES	OC3c1ccccc1c2c3cccc2
STD InChIKey	AFMVESZOYKHDBJ-UHFFFAOYAM
Melting Points
156.00	Alfa Aesar
153.50	Oxford University MSDS
153.50	PHYSPROP

9-fluorenone C13H8O^{3, 35, 61, 64}

mp °C	source
Compound Data
Melting point	83.75 °C	356.90 K
CSID	9824	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	180.202	H bond donors	0	ACD/LogP	3.49
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.24 g/cm³
SMILES	c1ccc2c(c1)-c3ccccc3C2=O
STD InChIKey	YLQWCDOCJODRMT-UHFFFAOYAR
Melting Points
84.00	Alfa Aesar
84.00	EPISuite-ChemSpider
83.00	Oxford University MSDS
84.00	PHYSPROP

9-fluorenone oxime C13H9NO^{3, 64}

mp °C	source
Compound Data
Melting point	194.75 °C	467.90 K
CSID	15683	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	195.2167	H bond donors	1	ACD/LogP	3.39
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.23 g/cm³
SMILES	O\N=C3/c1ccccc1c2c3cccc2
STD InChIKey	CRNNFEKVPRFZKJ-UHFFFAOYAD
Melting Points
194.00	Alfa Aesar
195.50	PHYSPROP

9-fluorenylmethanol C14H12O^{3, 64}

mp °C	source
Compound Data
Melting point	105.00 °C	378.15 K
CSID	81679	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	196.2445	H bond donors	1	ACD/LogP	3.33
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.18 g/cm³
SMILES	OCC3c1ccccc1c2c3cccc2
STD InChIKey	XXSCONYSQQLHTH-UHFFFAOYAS
Melting Points
104.00	Alfa Aesar
106.00	PHYSPROP

9-heptadecanone C17H34O^{3, 64}

mp °C	source
Compound Data
Melting point	52.50 °C	325.65 K
CSID	10425	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	254.4513	H bond donors	0	ACD/LogP	7.28
Phase 25 °C	solid	Rotatable bonds	14	Predicted density	0.83 g/cm³
SMILES	O=C(CCCCCCCC)CCCCCCCC
STD InChIKey	WTJKUFMLQFLJOT-UHFFFAOYAB
Melting Points
52.00	Alfa Aesar
53.00	PHYSPROP

9-hexadecenoic acid C16H30O2^{64, 64}

mp °C	source
Compound Data
Melting point	0.20 °C	273.35 K
CSID	4445872	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	254.4082	H bond donors	1	ACD/LogP	6.63
Phase 25 °C	liquid/gas	Rotatable bonds	13	Predicted density	0.91 g/cm³
SMILES	O=C(O)CCCCCCC/C=C/CCCCCC
STD InChIKey	SECPZKHBENQXJG-BQYQJAHWBY
Melting Points
0.50	PHYSPROP
-0.10	PHYSPROP

9-methylanthracene C15H12^{3, 61, 64}

mp °C	source
Compound Data
Melting point	79.83 °C	352.98 K
CSID	12524	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	192.2558	H bond donors	0	ACD/LogP	5.09
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.10 g/cm³
SMILES	Cc1c2ccccc2cc3c1cccc3
STD InChIKey	CPGPAVAKSZHMBP-UHFFFAOYAW
Melting Points
80.00	Alfa Aesar
78.00	Oxford University MSDS
81.50	PHYSPROP

9-methylcarbazole C13H11N^{61, 64}

mp °C	source
Compound Data
Melting point	90.17 °C	363.32 K
CSID	14413	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	181.2331	H bond donors	0	ACD/LogP	3.99
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.09 g/cm³
SMILES	c1cccc3c1c2c(cccc2)n3C
STD InChIKey	SDFLTYHTFPTIGX-UHFFFAOYAX
Melting Points
91.00	Oxford University MSDS
89.34	PHYSPROP

9-nitroanthracene C14H9NO2^{3, 64}

mp °C	source
Compound Data
Melting point	143.50 °C	416.65 K
CSID	11274	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	223.2268	H bond donors	0	ACD/LogP	4.41
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.32 g/cm³
SMILES	[O-][N+](=O)c2c3c(cc1c2cccc1)cccc3
STD InChIKey	LSIKFJXEYJIZNB-UHFFFAOYAH
Melting Points
141.00	Alfa Aesar
146.00	PHYSPROP

9-octadecynoic acid C18H32O2^{3, 64}

mp °C	source
Compound Data
Melting point	46.50 °C	319.65 K
CSID	61475	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	280.4455	H bond donors	1	ACD/LogP	6.79
Phase 25 °C	solid	Rotatable bonds	14	Predicted density	0.92 g/cm³
SMILES	O=C(O)CCCCCCCC#CCCCCCCCC
STD InChIKey	RGTIBVZDHOMOKC-UHFFFAOYAM
Melting Points
45.00	Alfa Aesar
48.00	PHYSPROP

9,10-dihydroanthracene C14H12^{48, 61, 64}

mp °C	source
Compound Data
Melting point	109.33 °C	382.48 K
CSID	11446	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	180.2451	H bond donors	0	ACD/LogP	4.16
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.08 g/cm³
SMILES	c1ccc3c(c1)Cc2c(cccc2)C3
STD InChIKey	WPDAVTSOEQEGMS-UHFFFAOYAH
Melting Points
108.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
109.00	Oxford University MSDS
111.00	PHYSPROP

9,10-dihydrophenanthrene C14H12^{48, 64}

mp °C	source
Compound Data
Melting point	34.25 °C	307.40 K
CSID	12515	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	180.2451	H bond donors	0	ACD/LogP	5.04
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.08 g/cm³
SMILES	c3ccc2c(c1c(cccc1)CC2)c3
STD InChIKey	XXPBFNVKTVJZKF-UHFFFAOYAZ
Melting Points
34.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
34.50	PHYSPROP

9,10-diphenylanthracene C26H18^{3, 61, 64}

mp °C	source
Compound Data
Melting point	248.67 °C	521.82 K
CSID	14430	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	330.4211	H bond donors	0	ACD/LogP	8.46
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.15 g/cm³
SMILES	c1ccc(cc1)c2c3ccccc3c(c4c2cccc4)c5ccccc5
STD InChIKey	FCNCGHJSNVOIKE-UHFFFAOYAL
Melting Points
251.00	Alfa Aesar
249.00	Oxford University MSDS
246.00	PHYSPROP

acedapsone C16H16N2O4S^{9, 64}

mp °C	source
Compound Data
Melting point	289.50 °C	562.65 K
CSID	6232	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	332.3742	H bond donors	2	ACD/LogP	1.53
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.36 g/cm³
SMILES	O=S(=O)(c1ccc(NC(=O)C)cc1)c2ccc(NC(=O)C)cc2
STD InChIKey	AMTPYFGPPVFBBI-UHFFFAOYAQ
Melting Points
289.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
290.00	PHYSPROP

acedoben C9H9NO3^{2, 32, 35, 61}

mp °C	source
Compound Data
Melting point	258.75 °C	531.90 K
CSID	18177	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	179.1727	H bond donors	2	ACD/LogP	1.31
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.33 g/cm³
SMILES	O=C(Nc1ccc(cc1)C(=O)O)C
STD InChIKey	QCXJEYYXVJIFCE-UHFFFAOYAT
Melting Points
259.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
260.00	DrugBank
260.00	EPISuite-ChemSpider
256.00	Oxford University MSDS

acefylline C9H10N4O4^{3, 9, 48}

mp °C	source
Compound Data
Melting point	270.67 °C	543.82 K
CSID	62754	H bond acceptors	8	Rule of 5 violations	0
Molecular weight	238.2001	H bond donors	1	ACD/LogP	-0.49
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.64 g/cm³
SMILES	O=C2N(c1ncn(c1C(=O)N2C)CC(=O)O)C
STD InChIKey	HCYFGRCYSCXKNQ-UHFFFAOYAG
Melting Points
270.00	Alfa Aesar
271.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
271.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

acemetacin C21H18ClNO6^{9, 48, 64}

mp °C	source
Compound Data
Melting point	150.50 °C	423.65 K
CSID	1904	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	415.8237	H bond donors	1	ACD/LogP	3.20
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.36 g/cm³
SMILES	Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)OCC(=O)O
STD InChIKey	FSQKKOOTNAMONP-UHFFFAOYAI
Melting Points
150.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
150.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
151.50	PHYSPROP

acenaphthenequinone C12H6O2^{3, 64}

mp °C	source
Compound Data
Melting point	259.50 °C	532.65 K
CSID	6468	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	182.1748	H bond donors	0	ACD/LogP	2.28
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.42 g/cm³
SMILES	O=C3c2cccc1cccc(c12)C3=O
STD InChIKey	AFPRJLBZLPBTPZ-UHFFFAOYAC
Melting Points
258.00	Alfa Aesar
261.00	PHYSPROP

acenaphthylene C12H8^{61, 64}

mp °C	source
Compound Data
Melting point	91.75 °C	364.90 K
CSID	8807	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	152.1919	H bond donors	0	ACD/LogP	3.27
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.19 g/cm³
SMILES	c1cc2cccc3c2c(c1)C=C3
STD InChIKey	HXGDTGSAIMULJN-UHFFFAOYAQ
Melting Points
91.00	Oxford University MSDS
92.50	PHYSPROP

acetaldehyde C2H4O^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-125.09 °C	148.06 K
CSID	172	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	44.0526	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.75 g/cm³
SMILES	CC=O
STD InChIKey	IKHGUXGNUITLKF-UHFFFAOYAB
Melting Points
-125.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-128.00	Alfa Aesar
-124.00	Oxford University MSDS
-123.37	PHYSPROP

acetaldehyde dimethyl acetal C4H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	-113.10 °C	160.05 K
CSID	13854808	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	90.121	H bond donors	0	ACD/LogP	0.08
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.84 g/cm³
SMILES	CC(OC)OC
STD InChIKey	SPEUIVXLLWOEMJ-UHFFFAOYAV
Melting Points
-113.00	Alfa Aesar
-113.20	PHYSPROP

acetamide C2H5NO^{2, 3, 61, 64, 64}

mp °C	source
Compound Data
Melting point	80.25 °C	353.40 K
CSID	173	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	59.0672	H bond donors	2	ACD/LogP	-1.23
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	0.95 g/cm³
SMILES	O=C(N)C
STD InChIKey	DLFVBJFMPXGRIB-UHFFFAOYAC
Melting Points
80.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
79.00	Alfa Aesar
81.00	Oxford University MSDS
81.00	PHYSPROP
Values not used in calculating the average melting point
-3.80	PHYSPROP¹
1. Vast majority of literature values support 79-82 - EC

acetanilide C8H9NO^{2, 3, 35, 44, 48, 61, 64, 70}

mp °C	source
Compound Data
Melting point	114.37 °C	387.52 K
CSID	880	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	135.1632	H bond donors	1	ACD/LogP	1.08
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.10 g/cm³
SMILES	O=C(Nc1ccccc1)C
STD InChIKey	FZERHIULMFGESH-UHFFFAOYAA
Melting Points
114.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
115.00	Alfa Aesar
114.30	EPISuite-ChemSpider
114.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
115.00	Oxford University MSDS
114.30	PHYSPROP
114.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
Values not used in calculating the average melting point
154.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...¹
1. clearly out of range JCB

acetazolamide C4H6N4O3S2^{32, 44, 64}

mp °C	source
Compound Data
Melting point	259.83 °C	532.98 K
CSID	1909	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	222.2454	H bond donors	3	ACD/LogP	-0.26
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.74 g/cm³
SMILES	O=S(=O)(c1nnc(s1)NC(=O)C)N
STD InChIKey	BZKPWHYZMXOIDC-UHFFFAOYAA
Melting Points
260.50	DrugBank
258.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
260.50	PHYSPROP

acetic acid C2H4O2^{3, 4, 35, 61, 64}

mp °C	source
Compound Data
Melting point	16.78 °C	289.93 K
CSID	171	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	60.052	H bond donors	1	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.07 g/cm³
SMILES	CC(=O)O
STD InChIKey	QTBSBXVTEAMEQO-UHFFFAOYAR
Melting Points
17.00	Alfa Aesar
17.00	American Petroleum Institute. Research Project 44; Selected ...
16.60	EPISuite-ChemSpider
16.70	Oxford University MSDS
16.60	PHYSPROP

acetic hydrazide C2H6N2O^{3, 64}

mp °C	source
Compound Data
Melting point	65.50 °C	338.65 K
CSID	13420	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	74.0818	H bond donors	3	ACD/LogP	-1.64
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.04 g/cm³
SMILES	O=C(NN)C
STD InChIKey	OFLXLNCGODUUOT-UHFFFAOYAS
Melting Points
64.00	Alfa Aesar
67.00	PHYSPROP

acetoacetanilide C10H11NO2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	85.67 °C	358.82 K
CSID	7311	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	177.1998	H bond donors	1	ACD/LogP	0.85
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.16 g/cm³
SMILES	O=C(Nc1ccccc1)CC(=O)C
STD InChIKey	DYRDKSSFIWVSNM-UHFFFAOYAR
Melting Points
85.00	Alfa Aesar
86.00	Oxford University MSDS
86.00	PHYSPROP

acetohexamide C15H20N2O4S^{9, 32}

mp °C	source
Compound Data
Melting point	188.50 °C	461.65 K
CSID	1912	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	324.3953	H bond donors	2	ACD/LogP	2.44
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.30 g/cm³
SMILES	O=C(NC1CCCCC1)NS(=O)(=O)c2ccc(C(=O)C)cc2
STD InChIKey	VGZSUPCWNCWDAN-UHFFFAOYAN
Melting Points
188.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
189.00	DrugBank

acetohydroxamic acid C2H5NO2^{3, 64}

mp °C	source
Compound Data
Melting point	89.25 °C	362.40 K
CSID	1913	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	75.0666	H bond donors	2	ACD/LogP	-1.59
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.16 g/cm³
SMILES	O=C(NO)C
STD InChIKey	RRUDCFGSUDOHDG-UHFFFAOYAW
Melting Points
88.00	Alfa Aesar
90.50	PHYSPROP

acetone C3H6O^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-94.60 °C	178.55 K
CSID	175	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	58.0791	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.77 g/cm³
SMILES	CC(=O)C
STD InChIKey	CSCPPACGZOOCGX-UHFFFAOYAF
Melting Points
-94.00	Alfa Aesar
-95.00	American Petroleum Institute. Research Project 44; Selected ...
-94.80	PHYSPROP

acetone oxime C3H7NO^{3, 64}

mp °C	source
Compound Data
Melting point	61.50 °C	334.65 K
CSID	60524	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	73.0938	H bond donors	1	ACD/LogP	0.12
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.91 g/cm³
SMILES	N(/O)=C(/C)C
STD InChIKey	PXAJQJMDEXJWFB-UHFFFAOYAK
Melting Points
62.00	Alfa Aesar
61.00	PHYSPROP

acetonitrile C2H3N^{3, 3, 19, 31, 61, 64, 72, 81, 84}

mp °C	source
Compound Data
Melting point	-46.48 °C	226.67 K
CSID	6102	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	41.0519	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.75 g/cm³
SMILES	CC#N
STD InChIKey	WEVYAHXRMPXWCK-UHFFFAOYAJ
Melting Points
-47.00	Alfa Aesar
-46.50	Alfa Aesar
-48.00	Chemical Book
-46.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-46.00	Oxford University MSDS
-43.80	PHYSPROP
-48.00	Sigma-Aldrich
-45.00	Wikipedia
-48.00	Wolfram Alpha

acetyl chloride C2H3ClO^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-112.20 °C	160.95 K
CSID	6127	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	78.4976	H bond donors	0	ACD/LogP	0.46
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.12 g/cm³
SMILES	ClC(=O)C
STD InChIKey	WETWJCDKMRHUPV-UHFFFAOYAQ
Melting Points
-112.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-112.00	Alfa Aesar
-112.00	Oxford University MSDS
-112.80	PHYSPROP

acetylene C2H2^{61, 64}

mp °C	source
Compound Data
Melting point	-80.75 °C	192.40 K
CSID	6086	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	26.0373	H bond donors	0	ACD/LogP	0.37
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.57 g/cm³
SMILES	C#C
STD InChIKey	HSFWRNGVRCDJHI-UHFFFAOYAY
Melting Points
-80.80	Oxford University MSDS
-80.70	PHYSPROP

acridine C13H9N^{3, 64}

mp °C	source
Compound Data
Melting point	108.50 °C	381.65 K
CSID	8860	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	179.2173	H bond donors	0	ACD/LogP	3.45
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.19 g/cm³
SMILES	c1ccc2c(c1)cc3ccccc3n2
STD InChIKey	DZBUGLKDJFMEHC-UHFFFAOYAF
Melting Points
109.00	Alfa Aesar
108.00	PHYSPROP

acrylaldehyde C3H4O^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-87.17 °C	185.97 K
CSID	7559	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	56.0633	H bond donors	0	ACD/LogP	0.26
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.80 g/cm³
SMILES	C=CC=O
STD InChIKey	HGINCPLSRVDWNT-UHFFFAOYAQ
Melting Points
-87.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-87.00	Alfa Aesar
-87.00	Oxford University MSDS
-87.70	PHYSPROP

acrylamide C3H5NO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	84.17 °C	357.32 K
CSID	6331	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	71.0779	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.96 g/cm³
SMILES	C=CC(=O)N
STD InChIKey	HRPVXLWXLXDGHG-UHFFFAOYAS
Melting Points
84.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
84.00	Alfa Aesar
84.50	PHYSPROP

acrylic acid C3H4O2^{2, 3, 32, 64}

mp °C	source
Compound Data
Melting point	13.00 °C	286.15 K
CSID	6333	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	72.0627	H bond donors	1	ACD/LogP	0.15
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.06 g/cm³
SMILES	C=CC(=O)O
STD InChIKey	NIXOWILDQLNWCW-UHFFFAOYAJ
Melting Points
13.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
13.00	Alfa Aesar
13.50	DrugBank
12.50	PHYSPROP

acrylonitrile C3H3N^{3, 64}

mp °C	source
Compound Data
Melting point	-83.75 °C	189.40 K
CSID	7567	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	53.0626	H bond donors	0	ACD/LogP	0.17
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.80 g/cm³
SMILES	C=CC#N
STD InChIKey	NLHHRLWOUZZQLW-UHFFFAOYAG
Melting Points
-84.00	Alfa Aesar
-83.50	PHYSPROP

adamantane-1-carboxylic acid C11H16O2^{3, 64}

mp °C	source
Compound Data
Melting point	174.75 °C	447.90 K
CSID	12680	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	180.2435	H bond donors	1	ACD/LogP	2.59
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.23 g/cm³
SMILES	C1C2CC3CC1CC(C2)(C3)C(=O)O
STD InChIKey	JIMXXGFJRDUSRO-UHFFFAOYAT
Melting Points
175.00	Alfa Aesar
174.50	PHYSPROP

adipic acid C6H10O4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	152.80 °C	425.95 K
CSID	191	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	146.1412	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.25 g/cm³
SMILES	C(CCC(=O)O)CC(=O)O
STD InChIKey	WNLRTRBMVRJNCN-UHFFFAOYAY
Melting Points
153.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
153.00	Alfa Aesar
152.00	Oxford University MSDS
153.20	PHYSPROP

albendazole C12H15N3O2S^{3, 9, 32, 48, 64}

mp °C	source
Compound Data
Melting point	208.60 °C	481.75 K
CSID	1998	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	265.3314	H bond donors	2	ACD/LogP	3.07
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.30 g/cm³
SMILES	O=C(OC)Nc2nc1ccc(SCCC)cc1n2
STD InChIKey	HXHWSAZORRCQMX-UHFFFAOYAA
Melting Points
209.00	Alfa Aesar
208.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
209.00	DrugBank
208.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
209.00	PHYSPROP

alclofenac C11H11ClO3^{9, 44, 48, 64}

mp °C	source
Compound Data
Melting point	92.25 °C	365.40 K
CSID	28714	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	226.6562	H bond donors	1	ACD/LogP	2.77
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.25 g/cm³
SMILES	Clc1cc(ccc1OC\C=C)CC(=O)O
STD InChIKey	ARHWPKZXBHOEEE-UHFFFAOYAY
Melting Points
92.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
92.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
92.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
92.50	PHYSPROP

allyl bromide C3H5Br^{3, 59, 59, 64}

mp °C	source
Compound Data
Melting point	-119.10 °C	154.05 K
CSID	7553	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	120.9758	H bond donors	0	ACD/LogP	1.79
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	C=CCBr
STD InChIKey	BHELZAPQIKSEDF-UHFFFAOYAI
Melting Points
-119.00	Alfa Aesar
-119.00	NIST Web Book
-119.40	NIST Web Book
-119.00	PHYSPROP
Values not used in calculating the average melting point
-50.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...¹
1. error from secondary database copying from SA JCB

allyl chloride C3H5Cl^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-134.62 °C	138.52 K
CSID	13836674	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	76.5248	H bond donors	0	ACD/LogP	1.65
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.91 g/cm³
SMILES	C=CCCl
STD InChIKey	OSDWBNJEKMUWAV-UHFFFAOYAQ
Melting Points
-135.00	Alfa Aesar
-135.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-134.00	Oxford University MSDS
-134.50	PHYSPROP

allyl iodide C3H5I^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-99.10 °C	174.05 K
CSID	21171407	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	167.9763	H bond donors	0	ACD/LogP	2.24
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.83 g/cm³
SMILES	C=CCI
STD InChIKey	HFEHLDPGIKPNKL-UHFFFAOYAC
Melting Points
-99.00	Alfa Aesar
-99.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-99.30	PHYSPROP

allylamine C3H7N^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-88.07 °C	185.08 K
CSID	13835977	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	57.0944	H bond donors	2	ACD/LogP	0.03
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.74 g/cm³
SMILES	C=CCN
STD InChIKey	VVJKKWFAADXIJK-UHFFFAOYAW
Melting Points
-88.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-88.00	Alfa Aesar
-88.20	PHYSPROP

allylcyclopentane C8H14^{3, 64}

mp °C	source
Compound Data
Melting point	-110.85 °C	162.30 K
CSID	69505	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	110.1968	H bond donors	0	ACD/LogP	3.87
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.80 g/cm³
SMILES	C=C\CC1CCCC1
STD InChIKey	NHIDGVQVYHCGEK-UHFFFAOYAF
Melting Points
-111.00	Alfa Aesar
-110.70	PHYSPROP

allylmalonic acid C6H8O4^{3, 64}

mp °C	source
Compound Data
Melting point	104.50 °C	377.65 K
CSID	68265	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	144.1253	H bond donors	2	ACD/LogP	0.73
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.28 g/cm³
SMILES	O=C(O)C(C(=O)O)C\C=C
STD InChIKey	ZDZVKPXKLLLOOA-UHFFFAOYAQ
Melting Points
104.00	Alfa Aesar
105.00	PHYSPROP

alpha-methylstyrene C9H10^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-23.07 °C	250.08 K
CSID	7129	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	118.1757	H bond donors	0	ACD/LogP	3.24
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.87 g/cm³
SMILES	CC(=C)c1ccccc1
STD InChIKey	XYLMUPLGERFSHI-UHFFFAOYAS
Melting Points
-23.00	Alfa Aesar
-23.00	American Petroleum Institute. Research Project 44; Selected ...
-23.20	PHYSPROP

alphenal C13H12N2O3^{9, 44, 48, 64}

mp °C	source
Compound Data
Melting point	156.75 °C	429.90 K
CSID	7975	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	244.246	H bond donors	2	ACD/LogP	1.69
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.22 g/cm³
SMILES	O=C1NC(=O)NC(=O)C1(c2ccccc2)C\C=C
STD InChIKey	WOIGZSBYKGQJGL-UHFFFAOYAF
Melting Points
156.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
158.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
156.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
156.50	PHYSPROP

alprazolam C17H13ClN4^{32, 44}

mp °C	source
Compound Data
Melting point	229.12 °C	502.27 K
CSID	2034	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	308.7649	H bond donors	0	ACD/LogP	1.92
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.37 g/cm³
SMILES	Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl
STD InChIKey	VREFGVBLTWBCJP-UHFFFAOYAT
Melting Points
228.25	DrugBank
230.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...

amiloride C6H8ClN7O^{32, 64}

mp °C	source
Compound Data
Melting point	240.50 °C	513.65 K
CSID	15403	H bond acceptors	8	Rule of 5 violations	1
Molecular weight	229.627	H bond donors	8	ACD/LogP	2.06
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	2.11 g/cm³
SMILES	Clc1nc(C(=O)\N=C(/N)N)c(nc1N)N
STD InChIKey	XSDQTOBWRPYKKA-UHFFFAOYAR
Melting Points
240.00	DrugBank
241.00	PHYSPROP

aminohippuric acid C9H10N2O3^{32, 64}

mp °C	source
Compound Data
Melting point	199.00 °C	472.15 K
CSID	2063	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	194.1873	H bond donors	4	ACD/LogP	-0.58
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.36 g/cm³
SMILES	O=C(c1ccc(N)cc1)NCC(=O)O
STD InChIKey	HSMNQINEKMPTIC-UHFFFAOYAW
Melting Points
199.50	DrugBank
198.50	PHYSPROP

amitriptyline C20H23N^{32, 44, 64}

mp °C	source
Compound Data
Melting point	196.33 °C	469.48 K
CSID	2075	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	277.4033	H bond donors	0	ACD/LogP	4.92
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.08 g/cm³
SMILES	c3cc2c(/C(c1c(cccc1)CC2)=C\CCN(C)C)cc3
STD InChIKey	KRMDCWKBEZIMAB-UHFFFAOYAI
Melting Points
196.50	DrugBank
196.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
196.50	PHYSPROP

amobarbital C11H18N2O3^{9, 35, 44, 48, 64}

mp °C	source
Compound Data
Melting point	156.60 °C	429.75 K
CSID	2079	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	226.2722	H bond donors	2	ACD/LogP	2.05
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.07 g/cm³
SMILES	O=C1NC(=O)NC(=O)C1(CCC(C)C)CC
STD InChIKey	VIROVYVQCGLCII-UHFFFAOYAO
Melting Points
156.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
157.00	EPISuite-ChemSpider
157.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
156.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
157.00	PHYSPROP

amphotalide C19H20N2O3^{9, 48, 64}

mp °C	source
Compound Data
Melting point	113.17 °C	386.32 K
CSID	64830	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	324.3737	H bond donors	2	ACD/LogP	3.14
Phase 25 °C	solid	Rotatable bonds	8	Predicted density	1.25 g/cm³
SMILES	O=C2c1ccccc1C(=O)N2CCCCCOc3ccc(N)cc3
STD InChIKey	GIIGAFADHXYOPM-UHFFFAOYAI
Melting Points
113.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
113.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
113.50	PHYSPROP

ampyrone C11H13N3O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	108.00 °C	381.15 K
CSID	2066	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	203.2404	H bond donors	2	ACD/LogP	-0.40
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	O=C2\C(=C(/N(N2c1ccccc1)C)C)N
STD InChIKey	RLFWWDJHLFCNIJ-UHFFFAOYAT
Melting Points
108.00	Alfa Aesar
107.00	Oxford University MSDS
109.00	PHYSPROP

anilazine C9H5Cl3N4^{61, 64}

mp °C	source
Compound Data
Melting point	159.75 °C	432.90 K
CSID	7260	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	275.5218	H bond donors	1	ACD/LogP	3.07
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.61 g/cm³
SMILES	Clc1nc(nc(Cl)n1)Nc2ccccc2Cl
STD InChIKey	IMHBYKMAHXWHRP-UHFFFAOYAQ
Melting Points
159.50	Oxford University MSDS
160.00	PHYSPROP

aniline C6H7N^{3, 18, 20, 31, 35, 46, 61, 61, 64, 81}

mp °C	source
Compound Data
Melting point	-6.07 °C	267.08 K
CSID	5889	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	93.1265	H bond donors	2	ACD/LogP	1.14
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.01 g/cm³
SMILES	c1ccc(cc1)N
STD InChIKey	PAYRUJLWNCNPSJ-UHFFFAOYAP
Melting Points
-6.00	Alfa Aesar
-6.20	ChemGuide
-6.00	Chemical Land
-6.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-6.00	EPISuite-ChemSpider
-6.20	Internet Encyclopedia of Science
-6.00	Oxford University MSDS
-6.00	Oxford University MSDS
-6.02	PHYSPROP
-6.30	Wikipedia

anisole C7H8O^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-37.12 °C	236.02 K
CSID	7238	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	108.1378	H bond donors	0	ACD/LogP	2.17
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.95 g/cm³
SMILES	COc1ccccc1
STD InChIKey	RDOXTESZEPMUJZ-UHFFFAOYAP
Melting Points
-37.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-37.00	Alfa Aesar
-37.00	Oxford University MSDS
-37.50	PHYSPROP

anthracene C14H10^{2, 3, 44, 64, 70, 70}

mp °C	source
Compound Data
Melting point	216.17 °C	489.32 K
CSID	8111	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	178.2292	H bond donors	0	ACD/LogP	4.54
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.13 g/cm³
SMILES	c1ccc2cc3ccccc3cc2c1
STD InChIKey	MWPLVEDNUUSJAV-UHFFFAOYAK
Melting Points
216.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
216.00	Alfa Aesar
218.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
215.00	PHYSPROP
216.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
216.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

anthracene-9-carbonitrile C15H9N^{3, 61, 64}

mp °C	source
Compound Data
Melting point	175.67 °C	448.82 K
CSID	13924	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	203.2387	H bond donors	0	ACD/LogP	4.12
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.20 g/cm³
SMILES	N#Cc2c3c(cc1c2cccc1)cccc3
STD InChIKey	KEQZHLAEKAVZLY-UHFFFAOYAB
Melting Points
177.00	Alfa Aesar
175.00	Oxford University MSDS
175.00	PHYSPROP

anthranilic acid C7H7NO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	146.00 °C	419.15 K
CSID	222	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	137.136	H bond donors	3	ACD/LogP	1.27
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.32 g/cm³
SMILES	c1ccc(c(c1)C(=O)O)N
STD InChIKey	RWZYAGGXGHYGMB-UHFFFAOYAS
Melting Points
146.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
147.00	Alfa Aesar
145.00	PHYSPROP

anthraquinone C14H8O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	285.00 °C	558.15 K
CSID	13835294	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	208.2121	H bond donors	0	ACD/LogP	3.06
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.31 g/cm³
SMILES	c1ccc2c(c1)C(=O)c3ccccc3C2=O
STD InChIKey	RZVHIXYEVGDQDX-UHFFFAOYAA
Melting Points
284.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
285.00	Alfa Aesar
286.00	PHYSPROP

anthrone C14H10O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	156.17 °C	429.32 K
CSID	6751	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	194.2286	H bond donors	0	ACD/LogP	3.58
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.19 g/cm³
SMILES	O=C2c1c(cccc1)Cc3c2cccc3
STD InChIKey	RJGDLRCDCYRQOQ-UHFFFAOYAA
Melting Points
157.00	Alfa Aesar
156.50	Oxford University MSDS
155.00	PHYSPROP

apocynin C9H10O3^{3, 3, 64}

mp °C	source
Compound Data
Melting point	114.50 °C	387.65 K
CSID	21106900	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	166.1739	H bond donors	1	ACD/LogP	1.39
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.16 g/cm³
SMILES	Oc1ccc(cc1OC)C(C)=O
STD InChIKey	DFYRUELUNQRZTB-UHFFFAOYAW
Melting Points
114.50	Alfa Aesar
114.00	Alfa Aesar
115.00	PHYSPROP

aprobarbital C10H14N2O3^{32, 44, 64}

mp °C	source
Compound Data
Melting point	141.57 °C	414.72 K
CSID	6221	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	210.2298	H bond donors	2	ACD/LogP	1.11
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.12 g/cm³
SMILES	O=C1NC(=O)NC(=O)C1(C(C)C)C\C=C
STD InChIKey	UORJNBVJVRLXMQ-UHFFFAOYAV
Melting Points
141.00	DrugBank
142.70	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
141.00	PHYSPROP

astemizole C28H31FN4O^{9, 32, 48, 64}

mp °C	source
Compound Data
Melting point	149.05 °C	422.20 K
CSID	2160	H bond acceptors	5	Rule of 5 violations	1
Molecular weight	458.5703	H bond donors	1	ACD/LogP	5.80
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.20 g/cm³
SMILES	Fc1ccc(cc1)Cn2c5ccccc5nc2NC4CCN(CCc3ccc(OC)cc3)CC4
STD InChIKey	GXDALQBWZGODGZ-UHFFFAOYAC
Melting Points
149.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
149.10	DrugBank
149.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
149.10	PHYSPROP

atrazine C8H14ClN5^{44, 64, 70}

mp °C	source
Compound Data
Melting point	173.50 °C	446.65 K
CSID	2169	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	215.6833	H bond donors	2	ACD/LogP	2.63
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.27 g/cm³
SMILES	Clc1nc(nc(n1)NC(C)C)NCC
STD InChIKey	MXWJVTOOROXGIU-UHFFFAOYAJ
Melting Points
172.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
173.00	PHYSPROP
175.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

azacyclonol C18H21NO^{9, 48, 64}

mp °C	source
Compound Data
Melting point	160.17 °C	433.32 K
CSID	14952	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	267.3654	H bond donors	2	ACD/LogP	3.25
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.10 g/cm³
SMILES	OC(c1ccccc1)(c2ccccc2)C3CCNCC3
STD InChIKey	ZMISODWVFHHWNR-UHFFFAOYAZ
Melting Points
160.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
160.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
160.50	PHYSPROP

azelaic acid C9H16O4^{3, 32, 64}

mp °C	source
Compound Data
Melting point	105.00 °C	378.15 K
CSID	2179	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	188.2209	H bond donors	2	ACD/LogP	1.33
Phase 25 °C	solid	Rotatable bonds	8	Predicted density	1.13 g/cm³
SMILES	O=C(O)CCCCCCCC(=O)O
STD InChIKey	BDJRBEYXGGNYIS-UHFFFAOYAK
Melting Points
102.00	Alfa Aesar
106.50	DrugBank
106.50	PHYSPROP

azinphos-methyl C10H12N3O3PS2^{61, 64}

mp °C	source
Compound Data
Melting point	72.50 °C	345.65 K
CSID	2181	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	317.3243	H bond donors	0	ACD/LogP	2.54
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.51 g/cm³
SMILES	S=P(OC)(OC)SCN1\N=N/c2ccccc2C1=O
STD InChIKey	CJJOSEISRRTUQB-UHFFFAOYAL
Melting Points
72.00	Oxford University MSDS
73.00	PHYSPROP

azoxybenzene C12H10N2O^{3, 64}

mp °C	source
Compound Data
Melting point	35.50 °C	308.65 K
CSID	9894	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	198.2206	H bond donors	0	ACD/LogP	4.09
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.09 g/cm³
SMILES	[O-]\[N+](=N/c1ccccc1)c2ccccc2
STD InChIKey	GAUZCKBSTZFWCT-YPKPFQOOBT
Melting Points
35.00	Alfa Aesar
36.00	PHYSPROP

azulene C10H8^{3, 61, 64}

mp °C	source
Compound Data
Melting point	99.50 °C	372.65 K
CSID	8876	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	128.1705	H bond donors	0	ACD/LogP	3.45
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.04 g/cm³
SMILES	c1cccc2cccc2c1
STD InChIKey	CUFNKYGDVFVPHO-UHFFFAOYAT
Melting Points
100.00	Alfa Aesar
99.50	Oxford University MSDS
99.00	PHYSPROP

bamipine C19H24N2^{9, 48, 64}

mp °C	source
Compound Data
Melting point	114.33 °C	387.48 K
CSID	65061	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	280.4073	H bond donors	0	ACD/LogP	4.60
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.07 g/cm³
SMILES	N(c1ccccc1)(Cc2ccccc2)C3CCN(C)CC3
STD InChIKey	VZSXTYKGYWISGQ-UHFFFAOYAD
Melting Points
114.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
114.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
115.00	PHYSPROP

bathophenanthroline C24H16N2^{3, 61}

mp °C	source
Compound Data
Melting point	219.00 °C	492.15 K
CSID	65648	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	332.3972	H bond donors	0	ACD/LogP	6.16
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	c1ccc(cc1)c2ccnc3c2ccc4c3nccc4c5ccccc5
STD InChIKey	DHDHJYNTEFLIHY-UHFFFAOYAP
Melting Points
220.00	Alfa Aesar
218.00	Oxford University MSDS

benperidol C22H24FN3O2^{9, 44, 48, 64}

mp °C	source
Compound Data
Melting point	170.45 °C	443.60 K
CSID	15521	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	381.4433	H bond donors	1	ACD/LogP	4.09
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.24 g/cm³
SMILES	Fc1ccc(cc1)C(=O)CCCN4CCC(N3c2ccccc2NC3=O)CC4
STD InChIKey	FEBOTPHFXYHVPL-UHFFFAOYAW
Melting Points
170.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
170.90	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
170.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
170.90	PHYSPROP

benz(a)anthracene C18H12^{44, 61, 64}

mp °C	source
Compound Data
Melting point	159.00 °C	432.15 K
CSID	5739	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	228.2879	H bond donors	0	ACD/LogP	5.73
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.19 g/cm³
SMILES	c1ccc2c(c1)ccc3c2cc4ccccc4c3
STD InChIKey	DXBHBZVCASKNBY-UHFFFAOYAM
Melting Points
160.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
158.00	Oxford University MSDS
Values not used in calculating the average melting point
84.00	PHYSPROP¹
1. All other sources support 156-162 - EC

benzal chloride C7H6Cl2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-16.33 °C	256.82 K
CSID	13882337	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	161.0285	H bond donors	0	ACD/LogP	2.65
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.25 g/cm³
SMILES	ClC(Cl)c1ccccc1
STD InChIKey	CAHQGWAXKLQREW-UHFFFAOYAD
Melting Points
-16.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-16.00	Alfa Aesar
-17.00	PHYSPROP

benzamide C7H7NO^{2, 3, 44, 61, 64, 72}

mp °C	source
Compound Data
Melting point	128.10 °C	401.25 K
CSID	2241	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	121.1366	H bond donors	2	ACD/LogP	0.75
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.12 g/cm³
SMILES	c1ccc(cc1)C(=O)N
STD InChIKey	KXDAEFPNCMNJSK-UHFFFAOYAA
Melting Points
129.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
127.00	Alfa Aesar
130.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
127.00	Oxford University MSDS
129.10	PHYSPROP
126.50	Sigma-Aldrich

benzanilide C13H11NO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	163.33 °C	436.48 K
CSID	6900	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	197.2325	H bond donors	1	ACD/LogP	2.46
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	c1ccc(cc1)C(=O)Nc2ccccc2
STD InChIKey	ZVSKZLHKADLHSD-UHFFFAOYAY
Melting Points
163.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
164.00	Alfa Aesar
163.00	PHYSPROP

benzene C6H6^{3, 3, 4, 28, 34, 58, 61, 64, 81}

mp °C	source
Compound Data
Melting point	5.51 °C	278.66 K
CSID	236	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	78.1118	H bond donors	0	ACD/LogP	2.18
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.87 g/cm³
SMILES	c1ccccc1
STD InChIKey	UHOVQNZJYSORNB-UHFFFAOYAH
Melting Points
5.51	Alfa Aesar
5.00	Alfa Aesar
6.00	American Petroleum Institute. Research Project 44; Selected ...
5.49	CRC Handbook of Chemistry and Physics
5.50	EPA
5.60	NIOSH
5.50	Oxford University MSDS
5.50	PHYSPROP
5.50	Wikipedia

benzene-1,2-diamine C6H8N2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	101.75 °C	374.90 K
CSID	13837582	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	108.1411	H bond donors	4	ACD/LogP	0.05
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.15 g/cm³
SMILES	Nc1ccccc1N
STD InChIKey	GEYOCULIXLDCMW-UHFFFAOYAR
Melting Points
101.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
102.00	Alfa Aesar
101.50	Oxford University MSDS
102.50	PHYSPROP

benzenepropanenitrile C9H9N^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-1.67 °C	271.48 K
CSID	12061	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	131.1745	H bond donors	0	ACD/LogP	1.72
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.99 g/cm³
SMILES	N#CCCc1ccccc1
STD InChIKey	ACRWYXSKEHUQDB-UHFFFAOYAW
Melting Points
-2.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-2.00	Alfa Aesar
-1.00	PHYSPROP

benzenesulfonamide C6H7NO2S^{2, 3, 64}

mp °C	source
Compound Data
Melting point	151.67 °C	424.82 K
CSID	7092	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	157.1903	H bond donors	2	ACD/LogP	0.33
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.33 g/cm³
SMILES	O=S(=O)(N)c1ccccc1
STD InChIKey	KHBQMWCZKVMBLN-UHFFFAOYAA
Melting Points
151.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
153.00	Alfa Aesar
151.00	PHYSPROP

benzenesulfonyl chloride C6H5ClO2S^{3, 61, 64}

mp °C	source
Compound Data
Melting point	14.83 °C	287.98 K
CSID	7091	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	176.6207	H bond donors	0	ACD/LogP	1.99
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	O=S(=O)(Cl)c1ccccc1
STD InChIKey	CSKNSYBAZOQPLR-UHFFFAOYAR
Melting Points
15.00	Alfa Aesar
15.00	Oxford University MSDS
14.50	PHYSPROP

benzenesulfonyl hydrazide C6H8N2O2S^{3, 64}

mp °C	source
Compound Data
Melting point	102.50 °C	375.65 K
CSID	59146	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	172.2049	H bond donors	3	ACD/LogP	-0.14
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.35 g/cm³
SMILES	O=S(=O)(NN)c1ccccc1
STD InChIKey	VJRITMATACIYAF-UHFFFAOYAH
Melting Points
103.00	Alfa Aesar
102.00	PHYSPROP

benzhydryl chloride C13H11Cl^{2, 3, 64}

mp °C	source
Compound Data
Melting point	17.00 °C	290.15 K
CSID	6768	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	202.6794	H bond donors	0	ACD/LogP	3.96
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.12 g/cm³
SMILES	ClC(c1ccccc1)c2ccccc2
STD InChIKey	ZDVDCDLBOLSVGM-UHFFFAOYAO
Melting Points
16.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
19.00	Alfa Aesar
16.00	PHYSPROP

benzil C14H10O2^{2, 3, 61, 64, 70}

mp °C	source
Compound Data
Melting point	94.86 °C	368.01 K
CSID	8329	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	210.228	H bond donors	0	ACD/LogP	3.38
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.17 g/cm³
SMILES	c1ccc(cc1)C(=O)C(=O)c2ccccc2
STD InChIKey	WURBFLDFSFBTLW-UHFFFAOYAZ
Melting Points
95.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
95.00	Alfa Aesar
94.50	Oxford University MSDS
94.80	PHYSPROP
95.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

benzimidazole C7H6N2^{3, 35, 61, 64}

mp °C	source
Compound Data
Melting point	171.00 °C	444.15 K
CSID	5593	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	118.1359	H bond donors	1	ACD/LogP	1.32
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.24 g/cm³
SMILES	c1ccc2c(c1)[nH]cn2
STD InChIKey	HYZJCKYKOHLVJF-UHFFFAOYAX
Melting Points
172.00	Alfa Aesar
170.50	EPISuite-ChemSpider
171.00	Oxford University MSDS
170.50	PHYSPROP

benzimidazole-2-thiol C7H6N2S^{3, 61, 64}

mp °C	source
Compound Data
Melting point	301.33 °C	574.48 K
CSID	616466	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	150.2009	H bond donors	2	ACD/LogP	1.66
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.39 g/cm³
SMILES	S=C2Nc1ccccc1N2
STD InChIKey	YHMYGUUIMTVXNW-UHFFFAOYAG
Melting Points
303.00	Alfa Aesar
303.00	Oxford University MSDS
298.00	PHYSPROP

benzo-15-crown-5 C14H20O5^{3, 64}

mp °C	source
Compound Data
Melting point	79.50 °C	352.65 K
CSID	75956	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	268.3056	H bond donors	0	ACD/LogP	0.65
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.07 g/cm³
SMILES	O1c2c(OCCOCCOCCOCC1)cccc2
STD InChIKey	FNEPSTUXZLEUCK-UHFFFAOYAC
Melting Points
80.00	Alfa Aesar
79.00	PHYSPROP

benzo(a)pyrene C20H12^{3, 44, 61, 64, 70}

mp °C	source
Compound Data
Melting point	177.90 °C	451.05 K
CSID	2246	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	252.3093	H bond donors	0	ACD/LogP	6.19
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.29 g/cm³
SMILES	c1ccc2c(c1)cc3ccc4cccc5c4c3c2cc5
STD InChIKey	FMMWHPNWAFZXNH-UHFFFAOYAQ
Melting Points
179.00	Alfa Aesar
179.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
176.00	Oxford University MSDS
176.50	PHYSPROP
179.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

benzo(b)fluorene C17H12^{64, 70}

mp °C	source
Compound Data
Melting point	210.00 °C	483.15 K
CSID	8846	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	216.2772	H bond donors	0	ACD/LogP	5.39
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.19 g/cm³
SMILES	c1cccc4c1c2c(cc3c(c2)cccc3)C4
STD InChIKey	HAPOJKSPCGLOOD-UHFFFAOYAL
Melting Points
212.00	PHYSPROP
208.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

benzo[b]fluoranthene C20H12^{61, 64}

mp °C	source
Compound Data
Melting point	166.00 °C	439.15 K
CSID	8799	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	252.3093	H bond donors	0	ACD/LogP	6.19
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.29 g/cm³
SMILES	c1ccc2c(c1)cc-3c4c2cccc4-c5c3cccc5
STD InChIKey	FTOVXSOBNPWTSH-UHFFFAOYAM
Melting Points
164.00	Oxford University MSDS
168.00	PHYSPROP

benzo[h]flavone C19H12O2^{3, 61}

mp °C	source
Compound Data
Melting point	155.50 °C	428.65 K
CSID	11297	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	272.2974	H bond donors	0	ACD/LogP	4.79
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.28 g/cm³
SMILES	O=C\1c4c(O/C(=C/1)c2ccccc2)c3ccccc3cc4
STD InChIKey	VFMMPHCGEFXGIP-UHFFFAOYAW
Melting Points
158.00	Alfa Aesar
153.00	Oxford University MSDS

benzo[h]quinoline C13H9N^{3, 64}

mp °C	source
Compound Data
Melting point	51.00 °C	324.15 K
CSID	8836	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	179.2173	H bond donors	0	ACD/LogP	3.31
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.19 g/cm³
SMILES	n2cccc3ccc1ccccc1c23
STD InChIKey	WZJYKHNJTSNBHV-UHFFFAOYAX
Melting Points
50.00	Alfa Aesar
52.00	PHYSPROP

benzo[k]fluoranthene C20H12^{61, 64}

mp °C	source
Compound Data
Melting point	216.50 °C	489.65 K
CSID	8804	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	252.3093	H bond donors	0	ACD/LogP	6.19
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.29 g/cm³
SMILES	c1ccc2cc-3c(cc2c1)-c4cccc5c4c3ccc5
STD InChIKey	HAXBIWFMXWRORI-UHFFFAOYAA
Melting Points
216.00	Oxford University MSDS
217.00	PHYSPROP

benzocaine C9H11NO2^{2, 3, 35, 44, 61, 64, 70}

mp °C	source
Compound Data
Melting point	89.86 °C	363.01 K
CSID	13854242	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	165.1891	H bond donors	2	ACD/LogP	1.95
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.13 g/cm³
SMILES	O=C(OCC)c1ccc(N)cc1
STD InChIKey	BLFLLBZGZJTVJG-UHFFFAOYAZ
Melting Points
89.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
90.00	Alfa Aesar
92.00	EPISuite-ChemSpider
89.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
88.00	Oxford University MSDS
92.00	PHYSPROP
89.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

benzofuroxan C6H4N2O2^{3, 48, 64}

mp °C	source
Compound Data
Melting point	69.33 °C	342.48 K
CSID	61388	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	136.1082	H bond donors	0	ACD/LogP	1.43
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.49 g/cm³
SMILES	[O-][n+]1onc2ccccc12
STD InChIKey	OKEAMBAZBICIFP-UHFFFAOYAO
Melting Points
69.00	Alfa Aesar
69.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
70.00	PHYSPROP

benzoguanamine C9H9N5^{3, 64}

mp °C	source
Compound Data
Melting point	226.75 °C	499.90 K
CSID	6797	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	187.2013	H bond donors	4	ACD/LogP	1.36
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.35 g/cm³
SMILES	n1c(nc(nc1c2ccccc2)N)N
STD InChIKey	GZVHEAJQGPRDLQ-UHFFFAOYAJ
Melting Points
227.00	Alfa Aesar
226.50	PHYSPROP

benzoic acid C7H6O2^{2, 3, 9, 28, 35, 44, 48, 56, 61, 64, 70, 70, 72}

mp °C	source
Compound Data
Melting point	122.38 °C	395.53 K
CSID	238	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	122.1213	H bond donors	1	ACD/LogP	1.56
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.20 g/cm³
SMILES	c1ccc(cc1)C(=O)O
STD InChIKey	WPYMKLBDIGXBTP-UHFFFAOYAD
Melting Points
123.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
123.00	Alfa Aesar
122.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
122.35	CRC Handbook of Chemistry and Physics
122.40	EPISuite-ChemSpider
122.40	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
122.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
122.40	Merck Index
122.00	Oxford University MSDS
122.40	PHYSPROP
122.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
122.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
123.00	Sigma-Aldrich

benzoic anhydride C14H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	42.25 °C	315.40 K
CSID	6899	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	226.2274	H bond donors	0	ACD/LogP	3.02
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.21 g/cm³
SMILES	O=C(OC(=O)c1ccccc1)c2ccccc2
STD InChIKey	CHIHQLCVLOXUJW-UHFFFAOYAU
Melting Points
42.00	Alfa Aesar
42.50	PHYSPROP

benzonitrile C7H5N^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-12.93 °C	260.22 K
CSID	7224	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	103.1213	H bond donors	0	ACD/LogP	1.58
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.03 g/cm³
SMILES	c1ccc(cc1)C#N
STD InChIKey	JFDZBHWFFUWGJE-UHFFFAOYAY
Melting Points
-13.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-13.00	Alfa Aesar
-13.00	Oxford University MSDS
-12.70	PHYSPROP

benzophenone C13H10O^{3, 31, 32, 61, 64}

mp °C	source
Compound Data
Melting point	48.28 °C	321.43 K
CSID	2991	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	182.2179	H bond donors	0	ACD/LogP	3.18
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.09 g/cm³
SMILES	O=C(c1ccccc1)c2ccccc2
STD InChIKey	RWCCWEUUXYIKHB-UHFFFAOYAX
Melting Points
49.00	Alfa Aesar
48.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
47.90	DrugBank
48.00	Oxford University MSDS
48.50	PHYSPROP

benzoquinone C6H4O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	114.42 °C	387.57 K
CSID	4489	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	108.0948	H bond donors	0	ACD/LogP	0.39
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.26 g/cm³
SMILES	C1=CC(=O)C=CC1=O
STD InChIKey	AZQWKYJCGOJGHM-UHFFFAOYAR
Melting Points
114.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
114.00	Alfa Aesar
114.00	Oxford University MSDS
115.70	PHYSPROP

benzoresorcinol C10H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	124.25 °C	397.40 K
CSID	8282	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	160.1693	H bond donors	2	ACD/LogP	1.99
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.33 g/cm³
SMILES	Oc2c1c(cccc1)cc(O)c2
STD InChIKey	XOOMNEFVDUTJPP-UHFFFAOYAY
Melting Points
125.00	Alfa Aesar
123.50	PHYSPROP

benzothiophene C8H6S^{3, 64, 64}

mp °C	source
Compound Data
Melting point	31.17 °C	304.32 K
CSID	6951	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.1982	H bond donors	0	ACD/LogP	4.38
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.19 g/cm³
SMILES	s2c1ccccc1cc2
STD InChIKey	FCEHBMOGCRZNNI-UHFFFAOYAI
Melting Points
30.00	Alfa Aesar
32.00	PHYSPROP
31.50	PHYSPROP

benzotriazole C6H5N3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	98.33 °C	371.48 K
CSID	6950	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	119.124	H bond donors	1	ACD/LogP	1.14
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.35 g/cm³
SMILES	n1c2ccccc2nn1
STD InChIKey	QRUDEWIWKLJBPS-UHFFFAOYAH
Melting Points
98.00	Alfa Aesar
97.00	Oxford University MSDS
100.00	PHYSPROP

benzotrichloride C7H5Cl3^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-5.50 °C	267.65 K
CSID	13882366	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	195.4736	H bond donors	0	ACD/LogP	3.34
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.39 g/cm³
SMILES	ClC(Cl)(Cl)c1ccccc1
STD InChIKey	XEMRAKSQROQPBR-UHFFFAOYAF
Melting Points
-8.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-4.00	Alfa Aesar
-5.00	Oxford University MSDS
-5.00	PHYSPROP

benzoxazole C7H5NO^{3, 64}

mp °C	source
Compound Data
Melting point	30.50 °C	303.65 K
CSID	8873	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	119.1207	H bond donors	0	ACD/LogP	1.59
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.20 g/cm³
SMILES	n1c2ccccc2oc1
STD InChIKey	BCMCBBGGLRIHSE-UHFFFAOYAP
Melting Points
30.00	Alfa Aesar
31.00	PHYSPROP

benzoyl thiol C11H8OS^{3, 61, 64}

mp °C	source
Compound Data
Melting point	56.50 °C	329.65 K
CSID	60596	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	188.2456	H bond donors	0	ACD/LogP	2.86
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.20 g/cm³
SMILES	O=C(c1ccccc1)c2sccc2
STD InChIKey	DWYFUJJWTRPARQ-UHFFFAOYAX
Melting Points
56.00	Alfa Aesar
57.00	Oxford University MSDS
56.50	PHYSPROP

benzoylacetone C10H10O2^{2, 64}

mp °C	source
Compound Data
Melting point	57.50 °C	330.65 K
CSID	6898	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	162.1852	H bond donors	0	ACD/LogP	2.52
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.07 g/cm³
SMILES	O=C(c1ccccc1)CC(=O)C
STD InChIKey	CVBUKMMMRLOKQR-UHFFFAOYAW
Melting Points
59.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
56.00	PHYSPROP

benzoylacetonitrile C9H7NO^{3, 48, 64}

mp °C	source
Compound Data
Melting point	81.50 °C	354.65 K
CSID	58331	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	145.158	H bond donors	0	ACD/LogP	0.97
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.11 g/cm³
SMILES	O=C(c1ccccc1)CC#N
STD InChIKey	ZJRCIQAMTAINCB-UHFFFAOYAL
Melting Points
81.00	Alfa Aesar
83.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
80.50	PHYSPROP

benzoylcyclohexane C13H16O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	55.33 °C	328.48 K
CSID	12307	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	188.2655	H bond donors	0	ACD/LogP	3.73
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.03 g/cm³
SMILES	O=C(c1ccccc1)C2CCCCC2
STD InChIKey	BMFYCFSWWDXEPB-UHFFFAOYAK
Melting Points
55.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
55.00	Alfa Aesar
56.00	PHYSPROP

benzoylformic acid C8H6O3^{3, 64}

mp °C	source
Compound Data
Melting point	65.50 °C	338.65 K
CSID	11421	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	150.1314	H bond donors	1	ACD/LogP	0.69
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.30 g/cm³
SMILES	O=C(C(=O)O)c1ccccc1
STD InChIKey	FAQJJMHZNSSFSM-UHFFFAOYAS
Melting Points
65.00	Alfa Aesar
66.00	PHYSPROP

benzyl acetate C9H10O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-51.10 °C	222.05 K
CSID	13850405	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	150.1745	H bond donors	0	ACD/LogP	1.93
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.05 g/cm³
SMILES	CC(=O)OCc1ccccc1
STD InChIKey	QUKGYYKBILRGFE-UHFFFAOYAD
Melting Points
-51.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-51.00	Alfa Aesar
-51.30	PHYSPROP

benzyl alcohol C7H8O^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-15.05 °C	258.10 K
CSID	13860335	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	108.1378	H bond donors	1	ACD/LogP	1.05
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.05 g/cm³
SMILES	c1ccc(cc1)CO
STD InChIKey	WVDDGKGOMKODPV-UHFFFAOYAH
Melting Points
-15.00	Alfa Aesar
-15.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-15.00	Oxford University MSDS
-15.20	PHYSPROP

benzyl benzoate C14H12O2^{2, 3, 32, 61, 64}

mp °C	source
Compound Data
Melting point	19.60 °C	292.75 K
CSID	13856959	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	212.2439	H bond donors	0	ACD/LogP	3.97
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.13 g/cm³
SMILES	O=C(OCc1ccccc1)c2ccccc2
STD InChIKey	SESFRYSPDFLNCH-UHFFFAOYAD
Melting Points
19.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
19.00	Alfa Aesar
21.00	DrugBank
18.00	Oxford University MSDS
21.00	PHYSPROP

benzyl carbamate C8H9NO2^{3, 64}

mp °C	source
Compound Data
Melting point	87.50 °C	360.65 K
CSID	11638	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	151.1626	H bond donors	2	ACD/LogP	1.20
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.17 g/cm³
SMILES	O=C(OCc1ccccc1)N
STD InChIKey	PUJDIJCNWFYVJX-UHFFFAOYAU
Melting Points
87.00	Alfa Aesar
88.00	PHYSPROP

benzyl chloride C7H7Cl^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-43.67 °C	229.48 K
CSID	13840690	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	126.5835	H bond donors	0	ACD/LogP	2.58
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.08 g/cm³
SMILES	c1ccc(cc1)CCl
STD InChIKey	KCXMKQUNVWSEMD-UHFFFAOYAV
Melting Points
-43.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-43.00	Alfa Aesar
-45.00	PHYSPROP

benzyl cyanide C8H7N^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-23.93 °C	249.22 K
CSID	13839308	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	117.1479	H bond donors	0	ACD/LogP	1.24
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.01 g/cm³
SMILES	c1ccc(cc1)CC#N
STD InChIKey	SUSQOBVLVYHIEX-UHFFFAOYAJ
Melting Points
-24.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-24.00	Alfa Aesar
-23.80	PHYSPROP

benzyl methyl ether C8H10O^{3, 7, 64}

mp °C	source
Compound Data
Melting point	-52.53 °C	220.62 K
CSID	21170543	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	122.1644	H bond donors	0	ACD/LogP	1.96
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.95 g/cm³
SMILES	COCc1ccccc1
STD InChIKey	GQKZBCPTCWJTAS-UHFFFAOYAD
Melting Points
-53.00	Alfa Aesar
-52.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
-52.60	PHYSPROP

benzyl phenyl ether C13H12O^{3, 64}

mp °C	source
Compound Data
Melting point	39.50 °C	312.65 K
CSID	63533	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	184.2338	H bond donors	0	ACD/LogP	3.79
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.06 g/cm³
SMILES	O(c1ccccc1)Cc2ccccc2
STD InChIKey	BOTNYLSAWDQNEX-UHFFFAOYAS
Melting Points
39.00	Alfa Aesar
40.00	PHYSPROP

benzyl phenyl sulfide C13H12S^{3, 64}

mp °C	source
Compound Data
Melting point	42.25 °C	315.40 K
CSID	12697	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	200.2994	H bond donors	0	ACD/LogP	3.80
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.10 g/cm³
SMILES	S(c1ccccc1)Cc2ccccc2
STD InChIKey	LKMCJXXOBRCATQ-UHFFFAOYAC
Melting Points
41.00	Alfa Aesar
43.50	PHYSPROP

benzyl phenyl sulfone C13H12O2S^{3, 64}

mp °C	source
Compound Data
Melting point	147.50 °C	420.65 K
CSID	69027	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	232.2982	H bond donors	0	ACD/LogP	2.35
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.21 g/cm³
SMILES	O=S(=O)(c1ccccc1)Cc2ccccc2
STD InChIKey	FABCMLOTUSCWOR-UHFFFAOYAK
Melting Points
149.00	Alfa Aesar
146.00	PHYSPROP

benzyl sulfide C7H8S^{3, 17, 55, 64}

mp °C	source
Compound Data
Melting point	-29.55 °C	243.60 K
CSID	13851383	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	124.2034	H bond donors	0	ACD/LogP	2.74
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.04 g/cm³
SMILES	SCc1ccccc1
STD InChIKey	UENWRTRMUIOCKN-UHFFFAOYAC
Melting Points
-30.00	Alfa Aesar
-29.00	ChemBlink
-29.20	Merck Chemicals
-30.00	PHYSPROP
Values not used in calculating the average melting point
49.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...¹
1. clearly out of range JCB

benzyl thiocyanate C8H7NS^{3, 64}

mp °C	source
Compound Data
Melting point	42.50 °C	315.65 K
CSID	17163	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	149.2129	H bond donors	0	ACD/LogP	1.99
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.15 g/cm³
SMILES	N#CSCc1ccccc1
STD InChIKey	ABNDFSOIUFLJAH-UHFFFAOYAN
Melting Points
42.00	Alfa Aesar
43.00	PHYSPROP

benzylbromide C7H7Br^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-3.00 °C	270.15 K
CSID	13851576	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	171.0345	H bond donors	0	ACD/LogP	2.81
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.44 g/cm³
SMILES	c1ccc(cc1)CBr
STD InChIKey	AGEZXYOZHKGVCM-UHFFFAOYAM
Melting Points
-2.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-4.00	Alfa Aesar
-3.00	Oxford University MSDS
-3.00	PHYSPROP

benzylideneacetone C10H10O^{2, 3, 64, 64}

mp °C	source
Compound Data
Melting point	41.12 °C	314.27 K
CSID	21106584	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	146.1858	H bond donors	0	ACD/LogP	2.17
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.01 g/cm³
SMILES	CC(=O)/C=C/c1ccccc1
STD InChIKey	BWHOZHOGCMHOBV-BQYQJAHWBQ
Melting Points
41.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
40.00	Alfa Aesar
42.00	PHYSPROP
41.50	PHYSPROP

benzylthioacetic acid C9H10O2S^{3, 64}

mp °C	source
Compound Data
Melting point	61.50 °C	334.65 K
CSID	60259	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	182.2395	H bond donors	1	ACD/LogP	2.10
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.24 g/cm³
SMILES	O=C(O)CSCc1ccccc1
STD InChIKey	AWLVTQRRKPBQEQ-UHFFFAOYAW
Melting Points
62.00	Alfa Aesar
61.00	PHYSPROP

benzylurea C8H10N2O^{3, 64}

mp °C	source
Compound Data
Melting point	148.50 °C	421.65 K
CSID	10396	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	150.1778	H bond donors	3	ACD/LogP	0.73
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.14 g/cm³
SMILES	O=C(NCc1ccccc1)N
STD InChIKey	RJNJWHFSKNJCTB-UHFFFAOYAZ
Melting Points
149.00	Alfa Aesar
148.00	PHYSPROP

beta-alanine C3H7NO2^{35, 61}

mp °C	source
Compound Data
Melting point	198.00 °C	471.15 K
CSID	234	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	89.0932	H bond donors	3	ACD/LogP	-0.86
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.17 g/cm³
SMILES	O=C(O)CCN
STD InChIKey	UCMIRNVEIXFBKS-UHFFFAOYAL
Melting Points
200.00	EPISuite-ChemSpider
196.00	Oxford University MSDS

biacetyl C4H6O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-2.40 °C	270.75 K
CSID	630	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	86.0892	H bond donors	0	ACD/LogP	-1.33
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.97 g/cm³
SMILES	O=C(C(=O)C)C
STD InChIKey	QSJXEFYPDANLFS-UHFFFAOYAX
Melting Points
-3.00	Alfa Aesar
-3.00	Oxford University MSDS
-1.20	PHYSPROP

binol C20H14O2^{3, 48, 64}

mp °C	source
Compound Data
Melting point	216.17 °C	489.32 K
CSID	11269	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	286.324	H bond donors	2	ACD/LogP	4.86
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.30 g/cm³
SMILES	c1ccc2c(c1)ccc(c2c3c4ccccc4ccc3O)O
STD InChIKey	PPTXVXKCQZKFBN-UHFFFAOYAX
Melting Points
217.00	Alfa Aesar
216.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
215.50	PHYSPROP

biphenyl C12H10^{3, 4, 35, 44, 59, 64, 64, 70}

mp °C	source
Compound Data
Melting point	69.64 °C	342.79 K
CSID	6828	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	154.2078	H bond donors	0	ACD/LogP	4.09
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.00 g/cm³
SMILES	c1ccc(cc1)c2ccccc2
STD InChIKey	ZUOUZKKEUPVFJK-UHFFFAOYAV
Melting Points
71.00	Alfa Aesar
69.00	American Petroleum Institute. Research Project 44; Selected ...
70.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
69.85	NIST Web Book
69.00	PHYSPROP
69.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
Values not used in calculating the average melting point
12.00	EPISuite-ChemSpider¹
12.00	PHYSPROP²
1. value clearly out of range JCB
2. clearly out of range JCB

biphenyl-2-carboxylic acid C13H10O2^{3, 7, 64}

mp °C	source
Compound Data
Melting point	113.77 °C	386.92 K
CSID	63538	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	198.2173	H bond donors	1	ACD/LogP	3.00
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.19 g/cm³
SMILES	O=C(O)c2ccccc2c1ccccc1
STD InChIKey	ILYSAKHOYBPSPC-UHFFFAOYAU
Melting Points
112.00	Alfa Aesar
115.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
114.30	PHYSPROP

biphenyl-2-ol C12H10O^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	58.00 °C	331.15 K
CSID	13839012	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	170.2072	H bond donors	1	ACD/LogP	2.94
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.11 g/cm³
SMILES	Oc2ccccc2c1ccccc1
STD InChIKey	LLEMOWNGBBNAJR-UHFFFAOYAF
Melting Points
60.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
56.00	Alfa Aesar
57.00	Oxford University MSDS
59.00	PHYSPROP

biphenyl-4-carboxaldehyde C13H10O^{3, 7}

mp °C	source
Compound Data
Melting point	59.50 °C	332.65 K
CSID	69150	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	182.2179	H bond donors	0	ACD/LogP	3.83
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.09 g/cm³
SMILES	O=Cc2ccc(c1ccccc1)cc2
STD InChIKey	ISDBWOPVZKNQDW-UHFFFAOYAQ
Melting Points
59.00	Alfa Aesar
60.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

biphenyl-4-carboxamide C13H11NO^{3, 7}

mp °C	source
Compound Data
Melting point	225.50 °C	498.65 K
CSID	523754	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	197.2325	H bond donors	2	ACD/LogP	2.93
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.14 g/cm³
SMILES	O=C(c2ccc(c1ccccc1)cc2)N
STD InChIKey	LUQVCHRDAGWYMG-UHFFFAOYAA
Melting Points
228.00	Alfa Aesar
223.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....

biphenyl-4-carboxylic acid C13H10O2^{3, 7, 64}

mp °C	source
Compound Data
Melting point	226.67 °C	499.82 K
CSID	60090	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	198.2173	H bond donors	1	ACD/LogP	3.75
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.19 g/cm³
SMILES	O=C(O)c2ccc(c1ccccc1)cc2
STD InChIKey	NNJMFJSKMRYHSR-UHFFFAOYAD
Melting Points
225.00	Alfa Aesar
227.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
228.00	PHYSPROP

biphenyl-4-ol C12H10O^{2, 3, 61, 64, 72}

mp °C	source
Compound Data
Melting point	166.20 °C	439.35 K
CSID	13846658	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	170.2072	H bond donors	1	ACD/LogP	3.45
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.11 g/cm³
SMILES	c1ccc(cc1)c2ccc(cc2)O
STD InChIKey	YXVFYQXJAXKLAK-UHFFFAOYAY
Melting Points
167.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
166.00	Alfa Aesar
167.00	Oxford University MSDS
166.00	PHYSPROP
165.00	Sigma-Aldrich

bis(2-chloroethyl) ether C4H8Cl2O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-49.63 °C	223.52 K
CSID	21106016	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	143.0117	H bond donors	0	ACD/LogP	1.19
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.16 g/cm³
SMILES	ClCCOCCCl
STD InChIKey	ZNSMNVMLTJELDZ-UHFFFAOYAN
Melting Points
-50.00	Alfa Aesar
-47.00	Oxford University MSDS
-51.90	PHYSPROP

bis(2-ethylhexyl) adipate C22H42O4^{3, 64}

mp °C	source
Compound Data
Melting point	-67.40 °C	205.75 K
CSID	7358	H bond acceptors	4	Rule of 5 violations	1
Molecular weight	370.5665	H bond donors	0	ACD/LogP	8.10
Phase 25 °C	liquid/gas	Rotatable bonds	19	Predicted density	0.93 g/cm³
SMILES	O=C(OCC(CC)CCCC)CCCCC(=O)OCC(CCCC)CC
STD InChIKey	SAOKZLXYCUGLFA-UHFFFAOYAQ
Melting Points
-67.00	Alfa Aesar
-67.80	PHYSPROP

bis(2-ethylhexyl) phthalate C24H38O4^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-53.33 °C	219.82 K
CSID	21106505	H bond acceptors	4	Rule of 5 violations	1
Molecular weight	390.5561	H bond donors	0	ACD/LogP	8.52
Phase 25 °C	liquid/gas	Rotatable bonds	16	Predicted density	0.98 g/cm³
SMILES	CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
STD InChIKey	BJQHLKABXJIVAM-UHFFFAOYAB
Melting Points
-50.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-55.00	Alfa Aesar
-55.00	PHYSPROP

bis(2-hydroxyethyl) disulfide C4H10O2S2^{3, 32, 64}

mp °C	source
Compound Data
Melting point	25.67 °C	298.82 K
CSID	15117	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	154.251	H bond donors	2	ACD/LogP	0.52
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.31 g/cm³
SMILES	OCCSSCCO
STD InChIKey	KYNFOMQIXZUKRK-UHFFFAOYAC
Melting Points
25.00	Alfa Aesar
26.00	DrugBank
26.00	PHYSPROP

bis(2-nitrophenyl) disulfide C12H8N2O4S2^{3, 64}

mp °C	source
Compound Data
Melting point	195.25 °C	468.40 K
CSID	64024	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	308.3329	H bond donors	0	ACD/LogP	3.37
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.52 g/cm³
SMILES	[O-][N+](=O)c2c(SSc1ccccc1[N+]([O-])=O)cccc2
STD InChIKey	NXCKJENHTITELM-UHFFFAOYAN
Melting Points
194.00	Alfa Aesar
196.50	PHYSPROP

bis(2-propanol)amine C6H15NO2^{3, 64}

mp °C	source
Compound Data
Melting point	43.25 °C	316.40 K
CSID	7795	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	133.1888	H bond donors	3	ACD/LogP	-0.81
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.01 g/cm³
SMILES	OC(C)CNCC(O)C
STD InChIKey	LVTYICIALWPMFW-UHFFFAOYAD
Melting Points
42.00	Alfa Aesar
44.50	PHYSPROP

bis(4-bromophenyl) ether C12H8Br2O^{3, 7, 64}

mp °C	source
Compound Data
Melting point	59.50 °C	332.65 K
CSID	15471	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	327.9993	H bond donors	0	ACD/LogP	6.01
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.70 g/cm³
SMILES	Brc2ccc(Oc1ccc(Br)cc1)cc2
STD InChIKey	YAWIAFUBXXPJMQ-UHFFFAOYAV
Melting Points
58.00	Alfa Aesar
60.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
60.50	PHYSPROP

bis(4-chlorophenyl) disulfide C12H8Cl2S2^{3, 64}

mp °C	source
Compound Data
Melting point	70.50 °C	343.65 K
CSID	13721	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	287.2279	H bond donors	0	ACD/LogP	6.02
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.43 g/cm³
SMILES	c1cc(ccc1SSc2ccc(cc2)Cl)Cl
STD InChIKey	ZIXXRXGPBFMPFD-UHFFFAOYAI
Melting Points
73.00	Alfa Aesar
68.00	PHYSPROP

bis(4-chlorophenyl) sulfone C12H8Cl2O2S^{3, 64}

mp °C	source
Compound Data
Melting point	148.45 °C	421.60 K
CSID	6373	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	287.1617	H bond donors	0	ACD/LogP	4.20
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.42 g/cm³
SMILES	O=S(=O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2
STD InChIKey	GPAPPPVRLPGFEQ-UHFFFAOYAQ
Melting Points
149.00	Alfa Aesar
147.90	PHYSPROP

bis(4-fluoro-3-nitrophenyl) sulfone C12H6F2N2O6S^{3, 64}

mp °C	source
Compound Data
Melting point	193.75 °C	466.90 K
CSID	9028	H bond acceptors	8	Rule of 5 violations	0
Molecular weight	344.2476	H bond donors	0	ACD/LogP	3.23
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.64 g/cm³
SMILES	O=[N+]([O-])c1cc(ccc1F)S(=O)(=O)c2cc([N+]([O-])=O)c(F)cc2
STD InChIKey	KHAWDEWNXJIVCJ-UHFFFAOYAC
Melting Points
194.00	Alfa Aesar
193.50	PHYSPROP

bis(4-tolyl)ketone C15H14O^{3, 64}

mp °C	source
Compound Data
Melting point	95.25 °C	368.40 K
CSID	62363	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	210.2711	H bond donors	0	ACD/LogP	4.10
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.05 g/cm³
SMILES	O=C(c1ccc(cc1)C)c2ccc(cc2)C
STD InChIKey	ZWPWLKXZYNXATK-UHFFFAOYAV
Melting Points
94.00	Alfa Aesar
96.50	PHYSPROP

bis(diphenylphosphino)methane C25H22P2^{3, 48}

mp °C	source
Compound Data
Melting point	120.00 °C	393.15 K
CSID	67509	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	384.3897	H bond donors	0	ACD/LogP	8.57
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	0.00 g/cm³
SMILES	P(c1ccccc1)(c2ccccc2)CP(c3ccccc3)c4ccccc4
STD InChIKey	XGCDBGRZEKYHNV-UHFFFAOYAH
Melting Points
119.00	Alfa Aesar
121.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

bis(pentabromophenyl) ether C12Br10O^{3, 64}

mp °C	source
Compound Data
Melting point	305.50 °C	578.65 K
CSID	13764	H bond acceptors	1	Rule of 5 violations	2
Molecular weight	959.1678	H bond donors	0	ACD/LogP	11.24
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	2.98 g/cm³
SMILES	Brc2c(Oc1c(Br)c(Br)c(Br)c(Br)c1Br)c(Br)c(Br)c(Br)c2Br
STD InChIKey	WHHGLZMJPXIBIX-UHFFFAOYAY
Melting Points
306.00	Alfa Aesar
305.00	PHYSPROP

bis(trimethylsilyl)acetylene C8H18Si2^{3, 64}

mp °C	source
Compound Data
Melting point	24.00 °C	297.15 K
CSID	76286	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	170.3995	H bond donors	0	ACD/LogP	4.04
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.79 g/cm³
SMILES	C(#C[Si](C)(C)C)[Si](C)(C)C
STD InChIKey	ZDWYFWIBTZJGOR-UHFFFAOYAF
Melting Points
22.00	Alfa Aesar
26.00	PHYSPROP

bisphenol A C15H16O2^{3, 64}

mp °C	source
Compound Data
Melting point	154.50 °C	427.65 K
CSID	6371	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	228.2863	H bond donors	2	ACD/LogP	3.64
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.14 g/cm³
SMILES	CC(C)(c1ccc(cc1)O)c2ccc(cc2)O
STD InChIKey	IISBACLAFKSPIT-UHFFFAOYAI
Melting Points
156.00	Alfa Aesar
153.00	PHYSPROP

boc-glycine C7H13NO4^{3, 3, 72}

mp °C	source
Compound Data
Melting point	88.33 °C	361.48 K
CSID	70660	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	175.1824	H bond donors	2	ACD/LogP	0.75
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.16 g/cm³
SMILES	O=C(OC(C)(C)C)NCC(=O)O
STD InChIKey	VRPJIFMKZZEXLR-UHFFFAOYAN
Melting Points
89.00	Alfa Aesar
88.50	Alfa Aesar
87.50	Sigma-Aldrich

bromeosin C20H8Br4O5^{61, 64}

mp °C	source
Compound Data
Melting point	297.75 °C	570.90 K
CSID	10581	H bond acceptors	5	Rule of 5 violations	2
Molecular weight	647.8905	H bond donors	2	ACD/LogP	6.36
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	2.41 g/cm³
SMILES	O=C(O)c4ccccc4C=1c3cc(Br)c(O)c(Br)c3OC=2C=1\C=C(\Br)C(=O)C=2Br
STD InChIKey	AZXGXVQWEUFULR-UHFFFAOYAC
Melting Points
300.00	Oxford University MSDS
295.50	PHYSPROP

bromoacetic acid C2H3BrO2^{3, 32, 64}

mp °C	source
Compound Data
Melting point	49.00 °C	322.15 K
CSID	10301338	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	138.948	H bond donors	1	ACD/LogP	0.51
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.00 g/cm³
SMILES	BrCC(O)=O
STD InChIKey	KDPAWGWELVVRCH-UHFFFAOYAM
Melting Points
47.00	Alfa Aesar
50.00	DrugBank
50.00	PHYSPROP

bromobenzene C6H5Br^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-30.90 °C	242.25 K
CSID	7673	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	157.0079	H bond donors	0	ACD/LogP	2.94
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.49 g/cm³
SMILES	c1ccc(cc1)Br
STD InChIKey	QARVLSVVCXYDNA-UHFFFAOYAB
Melting Points
-31.00	Alfa Aesar
-31.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-31.00	Oxford University MSDS
-30.60	PHYSPROP

bromochloromethane CH2BrCl^{2, 61, 64}

mp °C	source
Compound Data
Melting point	-87.97 °C	185.18 K
CSID	6093	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	129.3836	H bond donors	0	ACD/LogP	1.41
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.86 g/cm³
SMILES	BrCCl
STD InChIKey	JPOXNPPZZKNXOV-UHFFFAOYAI
Melting Points
-88.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-88.00	Oxford University MSDS
-87.90	PHYSPROP

bromocresol purple C21H16Br2O5S^{61, 64}

mp °C	source
Compound Data
Melting point	241.25 °C	514.40 K
CSID	7974	H bond acceptors	5	Rule of 5 violations	2
Molecular weight	540.2217	H bond donors	2	ACD/LogP	5.92
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.77 g/cm³
SMILES	Brc1c(O)c(cc(c1)C3(OS(=O)(=O)c2ccccc23)c4cc(c(O)c(Br)c4)C)C
STD InChIKey	ABIUHPWEYMSGSR-UHFFFAOYAH
Melting Points
241.00	Oxford University MSDS
241.50	PHYSPROP

bromocyclohexane C6H11Br^{3, 64}

mp °C	source
Compound Data
Melting point	-56.75 °C	216.40 K
CSID	7672	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	163.0555	H bond donors	0	ACD/LogP	3.21
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.35 g/cm³
SMILES	BrC1CCCCC1
STD InChIKey	AQNQQHJNRPDOQV-UHFFFAOYAD
Melting Points
-57.00	Alfa Aesar
-56.50	PHYSPROP

bromodichloromethane CHBrCl2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-56.33 °C	216.82 K
CSID	6119	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	163.8286	H bond donors	0	ACD/LogP	2.02
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	2.01 g/cm³
SMILES	BrC(Cl)Cl
STD InChIKey	FMWLUWPQPKEARP-UHFFFAOYAR
Melting Points
-55.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-57.00	Alfa Aesar
-57.00	PHYSPROP

bromodurene C10H13Br^{3, 48}

mp °C	source
Compound Data
Melting point	58.00 °C	331.15 K
CSID	66847	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	213.1142	H bond donors	0	ACD/LogP	4.83
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.25 g/cm³
SMILES	Brc1c(c(cc(c1C)C)C)C
STD InChIKey	WJKBPTLQJXKEHC-UHFFFAOYAB
Melting Points
60.00	Alfa Aesar
56.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

bromoethane C2H5Br^{2, 3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-118.92 °C	154.23 K
CSID	6092	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	108.9651	H bond donors	0	ACD/LogP	1.68
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.46 g/cm³
SMILES	BrCC
STD InChIKey	RDHPKYGYEGBMSE-UHFFFAOYAC
Melting Points
-119.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-119.00	Alfa Aesar
-119.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-119.00	Oxford University MSDS
-118.60	PHYSPROP

bromoethene C2H3Br^{61, 64}

mp °C	source
Compound Data
Melting point	-138.40 °C	134.75 K
CSID	11151	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	106.9492	H bond donors	0	ACD/LogP	1.57
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.53 g/cm³
SMILES	C=CBr
STD InChIKey	INLLPKCGLOXCIV-UHFFFAOYAI
Melting Points
-139.00	Oxford University MSDS
-137.80	PHYSPROP

bromoform CHBr3^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	8.50 °C	281.65 K
CSID	13838404	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	252.7306	H bond donors	0	ACD/LogP	2.29
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	2.97 g/cm³
SMILES	BrC(Br)Br
STD InChIKey	DIKBFYAXUHHXCS-UHFFFAOYAM
Melting Points
8.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
9.00	Alfa Aesar
9.00	Oxford University MSDS
8.00	PHYSPROP

bromopentamethylbenzene C11H15Br^{3, 48}

mp °C	source
Compound Data
Melting point	163.50 °C	436.65 K
CSID	71166	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	227.1408	H bond donors	0	ACD/LogP	5.29
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.21 g/cm³
SMILES	Brc1c(c(c(c(c1C)C)C)C)C
STD InChIKey	XPDQRULPGCFCLX-UHFFFAOYAA
Melting Points
162.00	Alfa Aesar
165.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

bromotrichloromethane CBrCl3^{3, 64}

mp °C	source
Compound Data
Melting point	-5.85 °C	267.30 K
CSID	6143	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	198.2737	H bond donors	0	ACD/LogP	3.17
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	2.15 g/cm³
SMILES	BrC(Cl)(Cl)Cl
STD InChIKey	XNNQFQFUQLJSQT-UHFFFAOYAX
Melting Points
-6.00	Alfa Aesar
-5.70	PHYSPROP

bromthymol blue C27H28Br2O5S^{3, 61, 64}

mp °C	source
Compound Data
Melting point	200.67 °C	473.82 K
CSID	6208	H bond acceptors	5	Rule of 5 violations	2
Molecular weight	624.3812	H bond donors	2	ACD/LogP	8.60
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.54 g/cm³
SMILES	Brc1c(O)c(cc(c1C)C3(OS(=O)(=O)c2ccccc23)c4cc(c(O)c(Br)c4C)C(C)C)C(C)C
STD InChIKey	NUHCTOLBWMJMLX-UHFFFAOYAD
Melting Points
201.00	Alfa Aesar
200.00	Oxford University MSDS
201.00	PHYSPROP

bronopol C3H6BrNO4^{3, 64}

mp °C	source
Compound Data
Melting point	129.25 °C	402.40 K
CSID	2356	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	199.988	H bond donors	2	ACD/LogP	1.72
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	2.02 g/cm³
SMILES	[O-][N+](=O)C(Br)(CO)CO
STD InChIKey	LVDKZNITIUWNER-UHFFFAOYAZ
Melting Points
127.00	Alfa Aesar
131.50	PHYSPROP

bufexamac C12H17NO3^{9, 48, 64}

mp °C	source
Compound Data
Melting point	153.33 °C	426.48 K
CSID	2372	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	223.2683	H bond donors	2	ACD/LogP	1.70
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.12 g/cm³
SMILES	O=C(NO)Cc1ccc(OCCCC)cc1
STD InChIKey	MXJWRABVEGLYDG-UHFFFAOYAY
Melting Points
153.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
153.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
154.00	PHYSPROP

busulfan C6H14O6S2^{44, 64, 72}

mp °C	source
Compound Data
Melting point	115.83 °C	388.98 K
CSID	2384	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	246.3018	H bond donors	0	ACD/LogP	-0.52
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.35 g/cm³
SMILES	O=S(=O)(OCCCCOS(=O)(=O)C)C
STD InChIKey	COVZYZSDYWQREU-UHFFFAOYAO
Melting Points
116.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
116.00	PHYSPROP
115.50	Sigma-Aldrich
Values not used in calculating the average melting point
287.00	DrugBank¹
1. clearly out of range JCB

butadiene C4H6^{61, 64}

mp °C	source
Compound Data
Melting point	-110.95 °C	162.20 K
CSID	7557	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	54.0904	H bond donors	0	ACD/LogP	1.93
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.64 g/cm³
SMILES	C=CC=C
STD InChIKey	KAKZBPTYRLMSJV-UHFFFAOYAZ
Melting Points
-113.00	Oxford University MSDS
-108.90	PHYSPROP

butalbital C11H16N2O3^{9, 32, 44, 48, 64}

mp °C	source
Compound Data
Melting point	138.60 °C	411.75 K
CSID	2387	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	224.2563	H bond donors	2	ACD/LogP	1.65
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.08 g/cm³
SMILES	O=C1NC(=O)NC(=O)C1(CC(C)C)C\C=C
STD InChIKey	UZVHFVZFNXBMQJ-UHFFFAOYAQ
Melting Points
138.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
138.50	DrugBank
140.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
138.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
138.50	PHYSPROP

butamben C11H15NO2^{44, 64, 70, 72, 72}

mp °C	source
Compound Data
Melting point	57.80 °C	330.95 K
CSID	2388	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	193.2423	H bond donors	2	ACD/LogP	3.01
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.08 g/cm³
SMILES	O=C(OCCCC)c1ccc(N)cc1
STD InChIKey	IUWVALYLNVXWKX-UHFFFAOYAU
Melting Points
58.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
58.00	PHYSPROP
58.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
57.50	Sigma-Aldrich
57.50	Sigma-Aldrich

butane C4H10^{4, 15, 59, 64}

mp °C	source
Compound Data
Melting point	-137.92 °C	135.23 K
CSID	7555	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	58.1222	H bond donors	0	ACD/LogP	2.75
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.61 g/cm³
SMILES	CCCC
STD InChIKey	IJDNQMDRQITEOD-UHFFFAOYAE
Melting Points
-138.00	American Petroleum Institute. Research Project 44; Selected ...
-138.34	Carruth GF; Kobayahsi R. Journal of Chemical and Engineering...
-137.15	NIST Web Book
-138.20	PHYSPROP

butane-1,4-diol C4H10O2^{2, 3, 32, 61, 64}

mp °C	source
Compound Data
Melting point	18.90 °C	292.05 K
CSID	13835209	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	90.121	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	1.01 g/cm³
SMILES	C(CCO)CO
STD InChIKey	WERYXYBDKMZEQL-UHFFFAOYAD
Melting Points
16.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
20.00	Alfa Aesar
20.10	DrugBank
18.00	Oxford University MSDS
20.40	PHYSPROP

butanone C4H8O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-86.65 °C	186.50 K
CSID	6321	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	72.1057	H bond donors	0	ACD/LogP	0.47
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.79 g/cm³
SMILES	CCC(=O)C
STD InChIKey	ZWEHNKRNPOVVGH-UHFFFAOYAW
Melting Points
-87.00	Alfa Aesar
-86.00	American Petroleum Institute. Research Project 44; Selected ...
-87.00	Oxford University MSDS
-86.60	PHYSPROP

butobarbital C10H16N2O3^{32, 35, 44, 64}

mp °C	source
Compound Data
Melting point	127.75 °C	400.90 K
CSID	6229	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	212.2456	H bond donors	2	ACD/LogP	1.71
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.09 g/cm³
SMILES	O=C1NC(=O)NC(=O)C1(CCCC)CC
STD InChIKey	STDBAQMTJLUMFW-UHFFFAOYAW
Melting Points
128.50	DrugBank
128.50	EPISuite-ChemSpider
125.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
128.50	PHYSPROP

butyl acrylate C7H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	-64.30 °C	208.85 K
CSID	8514	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	128.169	H bond donors	0	ACD/LogP	2.39
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.90 g/cm³
SMILES	O=C(OCCCC)\C=C
STD InChIKey	CQEYYJKEWSMYFG-UHFFFAOYAL
Melting Points
-64.00	Alfa Aesar
-64.60	PHYSPROP

butyl butyrate C8H16O2^{1, 3, 19, 28, 37, 64, 81}

mp °C	source
Compound Data
Melting point	-91.79 °C	181.36 K
CSID	7694	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	144.2114	H bond donors	0	ACD/LogP	2.83
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.88 g/cm³
SMILES	O=C(OCCCC)CCC
STD InChIKey	XUPYJHCZDLZNFP-UHFFFAOYAI
Melting Points
-92.00	Acros
-92.00	Alfa Aesar
-92.00	Chemical Book
-91.50	CRC Handbook of Chemistry and Physics
-92.00	Fisher
-91.50	PHYSPROP
-91.50	Wikipedia

butyl formate C5H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	-91.75 °C	181.40 K
CSID	11125	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	102.1317	H bond donors	0	ACD/LogP	1.36
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.89 g/cm³
SMILES	O=COCCCC
STD InChIKey	NMJJFJNHVMGPGM-UHFFFAOYAQ
Melting Points
-92.00	Alfa Aesar
-91.50	PHYSPROP

butyl methyl ether C5H12O^{4, 64}

mp °C	source
Compound Data
Melting point	-115.25 °C	157.90 K
CSID	11833	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	88.1482	H bond donors	0	ACD/LogP	1.51
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.75 g/cm³
SMILES	O(CCCC)C
STD InChIKey	CXBDYQVECUFKRK-UHFFFAOYAP
Melting Points
-115.00	American Petroleum Institute. Research Project 44; Selected ...
-115.50	PHYSPROP

butyl phenyl ether C10H14O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-19.13 °C	254.02 K
CSID	13673	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	150.2176	H bond donors	0	ACD/LogP	3.73
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.92 g/cm³
SMILES	O(c1ccccc1)CCCC
STD InChIKey	YFNONBGXNFCTMM-UHFFFAOYAF
Melting Points
-19.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-19.00	Alfa Aesar
-19.40	PHYSPROP

butylcyclohexane C10H20^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-75.67 °C	197.47 K
CSID	14753	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	140.2658	H bond donors	0	ACD/LogP	5.47
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.79 g/cm³
SMILES	C(CCC1CCCCC1)C
STD InChIKey	GGBJHURWWWLEQH-UHFFFAOYAB
Melting Points
-78.00	Alfa Aesar
-75.00	American Petroleum Institute. Research Project 44; Selected ...
-75.00	Oxford University MSDS
-74.70	PHYSPROP

butylparaben C11H14O3^{3, 35, 44, 48, 61, 64, 70, 72, 72}

mp °C	source
Compound Data
Melting point	69.06 °C	342.21 K
CSID	6916	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	194.2271	H bond donors	1	ACD/LogP	3.46
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.11 g/cm³
SMILES	O=C(OCCCC)c1ccc(O)cc1
STD InChIKey	QFOHBWFCKVYLES-UHFFFAOYAN
Melting Points
69.00	Alfa Aesar
68.50	EPISuite-ChemSpider
68.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
72.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
68.50	Oxford University MSDS
68.50	PHYSPROP
69.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
68.50	Sigma-Aldrich
69.00	Sigma-Aldrich

butyraldehyde C4H8O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-97.75 °C	175.40 K
CSID	256	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	72.1057	H bond donors	0	ACD/LogP	0.91
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.78 g/cm³
SMILES	O=CCCC
STD InChIKey	ZTQSAGDEMFDKMZ-UHFFFAOYAZ
Melting Points
-99.00	Alfa Aesar
-97.00	American Petroleum Institute. Research Project 44; Selected ...
-96.00	Oxford University MSDS
-99.00	PHYSPROP

butyramide C4H9NO^{2, 3, 32, 64}

mp °C	source
Compound Data
Melting point	115.15 °C	388.30 K
CSID	10464	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	87.1204	H bond donors	2	ACD/LogP	-0.17
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.91 g/cm³
SMILES	O=C(N)CCC
STD InChIKey	DNSISZSEWVHGLH-UHFFFAOYAW
Melting Points
116.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
115.00	Alfa Aesar
114.80	DrugBank
114.80	PHYSPROP

butyric acid C4H8O2^{3, 4, 35, 61, 64}

mp °C	source
Compound Data
Melting point	-6.32 °C	266.83 K
CSID	259	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	88.1051	H bond donors	1	ACD/LogP	0.70
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.99 g/cm³
SMILES	CCCC(=O)O
STD InChIKey	FERIUCNNQQJTOY-UHFFFAOYAP
Melting Points
-8.00	Alfa Aesar
-5.00	American Petroleum Institute. Research Project 44; Selected ...
-5.70	EPISuite-ChemSpider
-5.00	Oxford University MSDS
-7.90	PHYSPROP

butyric acid hydrazide C4H10N2O^{3, 64}

mp °C	source
Compound Data
Melting point	44.75 °C	317.90 K
CSID	69525	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	102.135	H bond donors	3	ACD/LogP	-0.57
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	0.98 g/cm³
SMILES	O=C(NN)CCC
STD InChIKey	FCCCRBDJBTVFSJ-UHFFFAOYAB
Melting Points
44.00	Alfa Aesar
45.50	PHYSPROP

butyronitrile C4H7N^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-111.97 °C	161.18 K
CSID	7717	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	69.1051	H bond donors	0	ACD/LogP	0.69
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.79 g/cm³
SMILES	CCCC#N
STD InChIKey	KVNRLNFWIYMESJ-UHFFFAOYAM
Melting Points
-112.00	Alfa Aesar
-112.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-111.90	PHYSPROP

caffeine C8H10N4O2^{3, 32, 35, 44, 61, 64, 64, 70}

mp °C	source
Compound Data
Melting point	237.50 °C	510.65 K
CSID	2424	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	194.1906	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.46 g/cm³
SMILES	Cn1cnc2c1c(=O)n(c(=O)n2C)C
STD InChIKey	RYYVLZVUVIJVGH-UHFFFAOYAW
Melting Points
235.00	Alfa Aesar
238.00	DrugBank
238.00	EPISuite-ChemSpider
238.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
237.00	Oxford University MSDS
238.00	PHYSPROP
238.00	PHYSPROP
238.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

cannabinol C21H26O2^{61, 64}

mp °C	source
Compound Data
Melting point	76.75 °C	349.90 K
CSID	2447	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	310.4299	H bond donors	1	ACD/LogP	7.35
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.06 g/cm³
SMILES	Oc2cc(cc1OC(c3c(c12)cc(cc3)C)(C)C)CCCCC
STD InChIKey	VBGLYOIFKLUMQG-UHFFFAOYAM
Melting Points
76.50	Oxford University MSDS
77.00	PHYSPROP

caprolactam C6H11NO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	69.43 °C	342.58 K
CSID	7480	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	113.1576	H bond donors	1	ACD/LogP	-0.32
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	0.97 g/cm³
SMILES	O=C1NCCCCC1
STD InChIKey	JBKVHLHDHHXQEQ-UHFFFAOYAF
Melting Points
70.00	Alfa Aesar
69.00	Oxford University MSDS
69.30	PHYSPROP

carbamazepine C15H12N2O^{9, 28, 32, 35, 44, 48, 56, 64, 72}

mp °C	source
Compound Data
Melting point	190.59 °C	463.74 K
CSID	2457	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	236.2686	H bond donors	2	ACD/LogP	1.90
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.27 g/cm³
SMILES	c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N
STD InChIKey	FFGPTBGBLSHEPO-UHFFFAOYAM
Melting Points
190.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
190.20	CRC Handbook of Chemistry and Physics
190.20	DrugBank
190.20	EPISuite-ChemSpider
191.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
190.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
191.50	Merck Index
190.20	PHYSPROP
191.50	Sigma-Aldrich

carbaryl C12H11NO2^{9, 48, 61, 64}

mp °C	source
Compound Data
Melting point	142.75 °C	415.90 K
CSID	5899	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	201.2212	H bond donors	1	ACD/LogP	2.40
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.18 g/cm³
SMILES	O=C(Oc2cccc1ccccc12)NC
STD InChIKey	CVXBEEMKQHEXEN-UHFFFAOYAZ
Melting Points
142.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
142.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
142.00	Oxford University MSDS
145.00	PHYSPROP

carbazole C12H9N^{3, 61, 64}

mp °C	source
Compound Data
Melting point	244.90 °C	518.05 K
CSID	6593	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	167.2066	H bond donors	1	ACD/LogP	3.76
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.23 g/cm³
SMILES	c1ccc2c(c1)c3ccccc3[nH]2
STD InChIKey	UJOBWOGCFQCDNV-UHFFFAOYAV
Melting Points
243.00	Alfa Aesar
245.50	Oxford University MSDS
246.20	PHYSPROP

carbimazole C7H10N2O2S^{3, 32, 64}

mp °C	source
Compound Data
Melting point	123.67 °C	396.82 K
CSID	28829	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	186.2315	H bond donors	0	ACD/LogP	0.34
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.31 g/cm³
SMILES	S=C1N(\C=C/N1C(=O)OCC)C
STD InChIKey	CFOYWRHIYXMDOT-UHFFFAOYAV
Melting Points
124.00	Alfa Aesar
123.50	DrugBank
123.50	PHYSPROP

carbitol C6H14O3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-77.33 °C	195.82 K
CSID	13839107	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	134.1736	H bond donors	1	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	0.97 g/cm³
SMILES	OCCOCCOCC
STD InChIKey	XXJWXESWEXIICW-UHFFFAOYAC
Melting Points
-80.00	Alfa Aesar
-76.00	Oxford University MSDS
-76.00	PHYSPROP

carbofuran C12H15NO3^{44, 64}

mp °C	source
Compound Data
Melting point	151.25 °C	424.40 K
CSID	2468	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	221.2524	H bond donors	1	ACD/LogP	1.76
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.14 g/cm³
SMILES	O=C(Oc2cccc1c2OC(C1)(C)C)NC
STD InChIKey	DUEPRVBVGDRKAG-UHFFFAOYAB
Melting Points
151.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
151.00	PHYSPROP

carbon disulfide CS2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-111.83 °C	161.32 K
CSID	6108	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	76.1407	H bond donors	0	ACD/LogP	1.94
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.26 g/cm³
SMILES	C(=S)=S
STD InChIKey	QGJOPFRUJISHPQ-UHFFFAOYAS
Melting Points
-112.00	Alfa Aesar
-112.00	Oxford University MSDS
-111.50	PHYSPROP

carbonohydrazide CH6N4O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	155.83 °C	428.98 K
CSID	66578	H bond acceptors	5	Rule of 5 violations	1
Molecular weight	90.0845	H bond donors	6	ACD/LogP	-1.94
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.34 g/cm³
SMILES	O=C(NN)NN
STD InChIKey	XEVRDFDBXJMZFG-UHFFFAOYAS
Melting Points
156.00	Alfa Aesar
157.50	Oxford University MSDS
154.00	PHYSPROP

carbonyl sulfide COS^{61, 64}

mp °C	source
Compound Data
Melting point	-138.90 °C	134.25 K
CSID	9644	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	60.0751	H bond donors	0	ACD/LogP	0.84
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.14 g/cm³
SMILES	O=C=S
STD InChIKey	JJWKPURADFRFRB-UHFFFAOYAF
Melting Points
-139.00	Oxford University MSDS
-138.80	PHYSPROP

carbonyldiimidazole C7H6N4O^{3, 64}

mp °C	source
Compound Data
Melting point	118.50 °C	391.65 K
CSID	61561	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	162.1487	H bond donors	0	ACD/LogP	-0.64
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.39 g/cm³
SMILES	O=C(n1cncc1)n2ccnc2
STD InChIKey	PFKFTWBEEFSNDU-UHFFFAOYAX
Melting Points
118.00	Alfa Aesar
119.00	PHYSPROP

carbutamide C11H17N3O3S^{9, 64}

mp °C	source
Compound Data
Melting point	144.25 °C	417.40 K
CSID	9189	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	271.336	H bond donors	4	ACD/LogP	1.01
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.27 g/cm³
SMILES	O=S(=O)(c1ccc(N)cc1)NC(=O)NCCCC
STD InChIKey	VDTNNGKXZGSZIP-UHFFFAOYAW
Melting Points
144.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
144.50	PHYSPROP

caroxazone C10H10N2O3^{9, 48, 64}

mp °C	source
Compound Data
Melting point	203.33 °C	476.48 K
CSID	27057	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	206.198	H bond donors	2	ACD/LogP	0.74
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.34 g/cm³
SMILES	O=C(N)CN2C(=O)Oc1ccccc1C2
STD InChIKey	KYCBWEZLKCTALM-UHFFFAOYAW
Melting Points
203.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
203.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
204.00	PHYSPROP

catechol C6H6O2^{2, 3, 32, 61, 64}

mp °C	source
Compound Data
Melting point	105.20 °C	378.35 K
CSID	13837760	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	110.1106	H bond donors	2	ACD/LogP	0.84
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.28 g/cm³
SMILES	c1ccc(c(c1)O)O
STD InChIKey	YCIMNLLNPGFGHC-UHFFFAOYAA
Melting Points
105.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
106.00	Alfa Aesar
105.00	DrugBank
105.00	Oxford University MSDS
105.00	PHYSPROP

celecoxib C17H14F3N3O2S^{32, 35, 64}

mp °C	source
Compound Data
Melting point	157.83 °C	430.98 K
CSID	2562	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	381.3722	H bond donors	2	ACD/LogP	3.90
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.43 g/cm³
SMILES	O=S(=O)(c3ccc(n1nc(cc1c2ccc(cc2)C)C(F)(F)F)cc3)N
STD InChIKey	RZEKVGVHFLEQIL-UHFFFAOYAD
Melting Points
157.50	DrugBank
158.00	EPISuite-ChemSpider
158.00	PHYSPROP

chlorambucil C14H19Cl2NO2^{61, 64}

mp °C	source
Compound Data
Melting point	64.50 °C	337.65 K
CSID	2607	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	304.2122	H bond donors	1	ACD/LogP	2.61
Phase 25 °C	solid	Rotatable bonds	9	Predicted density	1.25 g/cm³
SMILES	c1cc(ccc1CCCC(=O)O)N(CCCl)CCCl
STD InChIKey	JCKYGMPEJWAADB-UHFFFAOYAO
Melting Points
64.00	Oxford University MSDS
65.00	PHYSPROP

chloranilic acid C6H2Cl2O4^{61, 64}

mp °C	source
Compound Data
Melting point	283.25 °C	556.40 K
CSID	59971	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	208.9837	H bond donors	2	ACD/LogP	0.18
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.93 g/cm³
SMILES	Cl\C1=C(/O)C(=O)C(\Cl)=C(\O)C1=O
STD InChIKey	IPPWILKGXFOXHO-UHFFFAOYAU
Melting Points
283.00	Oxford University MSDS
283.50	PHYSPROP

chlorazanil C9H8ClN5^{9, 48, 64}

mp °C	source
Compound Data
Melting point	233.17 °C	506.32 K
CSID	9946	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	221.6463	H bond donors	3	ACD/LogP	0.77
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.48 g/cm³
SMILES	Clc1ccc(cc1)Nc2ncnc(n2)N
STD InChIKey	YRZQHIVOIFJEEE-UHFFFAOYAZ
Melting Points
233.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
233.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
233.50	PHYSPROP

chlordiazepoxide C16H14ClN3O^{44, 64}

mp °C	source
Compound Data
Melting point	236.10 °C	509.25 K
CSID	10248513	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	299.7549	H bond donors	1	ACD/LogP	2.16
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.30 g/cm³
SMILES	Clc1ccc2\N=C(/C[N+](/[O-])=C(\c2c1)c3ccccc3)NC
STD InChIKey	ANTSCNMPPGJYLG-UHFFFAOYAM
Melting Points
236.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
236.20	PHYSPROP

chloroacetic acid C2H3ClO2^{3, 3, 61, 64}

mp °C	source
Compound Data
Melting point	62.38 °C	335.52 K
CSID	10772140	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	94.497	H bond donors	1	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	ClCC(O)=O
STD InChIKey	FOCAUTSVDIKZOP-UHFFFAOYAR
Melting Points
61.50	Alfa Aesar
62.00	Alfa Aesar
63.00	Oxford University MSDS
63.00	PHYSPROP

chloroacetone C3H5ClO^{3, 32, 61, 64}

mp °C	source
Compound Data
Melting point	-44.62 °C	228.52 K
CSID	6323	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	92.5242	H bond donors	0	ACD/LogP	0.42
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.07 g/cm³
SMILES	ClCC(=O)C
STD InChIKey	BULLHNJGPPOUOX-UHFFFAOYAY
Melting Points
-45.00	Alfa Aesar
-44.50	DrugBank
-44.50	Oxford University MSDS
-44.50	PHYSPROP

chlorobenzene C6H5Cl^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-45.33 °C	227.82 K
CSID	7676	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	112.5569	H bond donors	0	ACD/LogP	2.84
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.11 g/cm³
SMILES	c1ccc(cc1)Cl
STD InChIKey	MVPPADPHJFYWMZ-UHFFFAOYAG
Melting Points
-45.00	Alfa Aesar
-46.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-45.00	Oxford University MSDS
-45.31	PHYSPROP

chlorocyclopropylmethane C4H7Cl^{3, 64}

mp °C	source
Compound Data
Melting point	-90.95 °C	182.20 K
CSID	72268	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	90.5514	H bond donors	0	ACD/LogP	1.87
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.06 g/cm³
SMILES	ClCC1CC1
STD InChIKey	ZVTQWXCKQTUVPY-UHFFFAOYAG
Melting Points
-91.00	Alfa Aesar
-90.90	PHYSPROP

chlorodifluoroacetic acid C2HClF2O2^{3, 64}

mp °C	source
Compound Data
Melting point	23.50 °C	296.65 K
CSID	10800462	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	130.4779	H bond donors	1	ACD/LogP	1.45
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.66 g/cm³
SMILES	ClC(F)(F)C(O)=O
STD InChIKey	OAWAZQITIZDJRB-UHFFFAOYAY
Melting Points
22.00	Alfa Aesar
25.00	PHYSPROP

chloroethane C2H5Cl^{61, 64}

mp °C	source
Compound Data
Melting point	-138.85 °C	134.30 K
CSID	6097	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	64.5141	H bond donors	0	ACD/LogP	1.50
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.88 g/cm³
SMILES	ClCC
STD InChIKey	HRYZWHHZPQKTII-UHFFFAOYAJ
Melting Points
-139.00	Oxford University MSDS
-138.70	PHYSPROP

chloroform CHCl3^{3, 5, 13, 28, 31, 58, 58, 61, 61, 64, 72}

mp °C	source
Compound Data
Melting point	-63.20 °C	209.95 K
CSID	5977	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	119.3776	H bond donors	0	ACD/LogP	1.75
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.50 g/cm³
SMILES	ClC(Cl)Cl
STD InChIKey	HEDRZPFGACZZDS-UHFFFAOYAG
Melting Points
-63.00	Alfa Aesar
-63.20	Archibald EH and McIntosh D. Journal of the American Chemica...
-63.50	Bridgman PW Journal of Chemical Physics 9(11) 794-797 (1941)
-63.41	CRC Handbook of Chemistry and Physics
-63.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-63.50	NIOSH
-63.00	NIOSH
-63.00	Oxford University MSDS
-63.00	Oxford University MSDS
-63.60	PHYSPROP
-63.00	Sigma-Aldrich

chloromethane CH3Cl^{61, 64}

mp °C	source
Compound Data
Melting point	-97.35 °C	175.80 K
CSID	6087	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	50.4875	H bond donors	0	ACD/LogP	1.11
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.90 g/cm³
SMILES	CCl
STD InChIKey	NEHMKBQYUWJMIP-UHFFFAOYAW
Melting Points
-97.00	Oxford University MSDS
-97.70	PHYSPROP

chlorotriphenylmethane C19H15Cl^{3, 64}

mp °C	source
Compound Data
Melting point	112.75 °C	385.90 K
CSID	6214	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	278.7754	H bond donors	0	ACD/LogP	5.57
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.14 g/cm³
SMILES	ClC(c1ccccc1)(c2ccccc2)c3ccccc3
STD InChIKey	JBWKIWSBJXDJDT-UHFFFAOYAW
Melting Points
112.00	Alfa Aesar
113.50	PHYSPROP

chlorotriphenylsilane C18H15ClSi^{3, 64}

mp °C	source
Compound Data
Melting point	92.75 °C	365.90 K
CSID	6216	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	294.8502	H bond donors	0	ACD/LogP	7.43
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.14 g/cm³
SMILES	Cl[Si](c1ccccc1)(c2ccccc2)c3ccccc3
STD InChIKey	MNKYQPOFRKPUAE-UHFFFAOYAQ
Melting Points
94.00	Alfa Aesar
91.50	PHYSPROP

chlorpropamide C10H13ClN2O3S^{32, 44, 61, 64}

mp °C	source
Compound Data
Melting point	127.95 °C	401.10 K
CSID	2626	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	276.7398	H bond donors	2	ACD/LogP	2.30
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.33 g/cm³
SMILES	O=S(=O)(c1ccc(Cl)cc1)NC(=O)NCCC
STD InChIKey	RKWGIWYCVPQPMF-UHFFFAOYAO
Melting Points
128.00	DrugBank
127.80	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
128.00	Oxford University MSDS
128.00	PHYSPROP

chlorpyrifos C9H11Cl3NO3PS^{44, 61, 64}

mp °C	source
Compound Data
Melting point	42.00 °C	315.15 K
CSID	2629	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	350.5863	H bond donors	0	ACD/LogP	4.77
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.48 g/cm³
SMILES	Clc1c(OP(=S)(OCC)OCC)nc(Cl)c(Cl)c1
STD InChIKey	SBPBAQFWLVIOKP-UHFFFAOYAG
Melting Points
41.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
42.50	Oxford University MSDS
42.00	PHYSPROP

chlorzoxazone C7H4ClNO2^{3, 32, 64}

mp °C	source
Compound Data
Melting point	191.33 °C	464.48 K
CSID	2632	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	169.5652	H bond donors	1	ACD/LogP	2.19
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.49 g/cm³
SMILES	Clc2cc1c(OC(=O)N1)cc2
STD InChIKey	TZFWDZFKRBELIQ-UHFFFAOYAQ
Melting Points
191.00	Alfa Aesar
191.50	DrugBank
191.50	PHYSPROP

chromanone C9H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	37.25 °C	310.40 K
CSID	61418	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	148.1586	H bond donors	0	ACD/LogP	1.62
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.20 g/cm³
SMILES	c1ccc2c(c1)C(=O)CCO2
STD InChIKey	MSTDXOZUKAQDRL-UHFFFAOYAG
Melting Points
38.00	Alfa Aesar
36.50	PHYSPROP

chrysin C15H10O4^{3, 64}

mp °C	source
Compound Data
Melting point	286.25 °C	559.40 K
CSID	4444926	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	254.2375	H bond donors	2	ACD/LogP	2.88
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.44 g/cm³
SMILES	O=C\1c3c(O/C(=C/1)c2ccccc2)cc(O)cc3O
STD InChIKey	RTIXKCRFFJGDFG-UHFFFAOYAO
Melting Points
287.00	Alfa Aesar
285.50	PHYSPROP

cinchophen C16H11NO2^{3, 64}

mp °C	source
Compound Data
Melting point	214.75 °C	487.90 K
CSID	8274	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	249.264	H bond donors	1	ACD/LogP	3.76
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.28 g/cm³
SMILES	O=C(O)c1c3ccccc3nc(c1)c2ccccc2
STD InChIKey	YTRMTPPVNRALON-UHFFFAOYAJ
Melting Points
215.00	Alfa Aesar
214.50	PHYSPROP

citric acid C6H8O7^{3, 35, 35, 61, 64}

mp °C	source
Compound Data
Melting point	153.25 °C	426.40 K
CSID	305	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	192.1235	H bond donors	4	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.76 g/cm³
SMILES	C(C(=O)O)C(CC(=O)O)(C(=O)O)O
STD InChIKey	KRKNYBCHXYNGOX-UHFFFAOYAM
Melting Points
154.00	Alfa Aesar
153.00	EPISuite-ChemSpider
153.00	Oxford University MSDS
153.00	PHYSPROP
Values not used in calculating the average melting point
153.00	EPISuite-ChemSpider¹
1. hydrate JCB

clofibric acid C10H11ClO3^{3, 64}

mp °C	source
Compound Data
Melting point	119.25 °C	392.40 K
CSID	2695	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	214.6455	H bond donors	1	ACD/LogP	2.72
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.26 g/cm³
SMILES	Clc1ccc(OC(C(=O)O)(C)C)cc1
STD InChIKey	TXCGAZHTZHNUAI-UHFFFAOYAP
Melting Points
120.00	Alfa Aesar
118.50	PHYSPROP

clotrimazole C22H17ClN2^{9, 32, 48, 64}

mp °C	source
Compound Data
Melting point	147.50 °C	420.65 K
CSID	2710	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	344.8368	H bond donors	0	ACD/LogP	5.44
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.13 g/cm³
SMILES	Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4
STD InChIKey	VNFPBHJOKIVQEB-UHFFFAOYAO
Melting Points
147.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
148.00	DrugBank
147.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
148.00	PHYSPROP

clozapine C18H19ClN4^{32, 44, 64}

mp °C	source
Compound Data
Melting point	183.63 °C	456.78 K
CSID	10442628	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	326.8233	H bond donors	1	ACD/LogP	3.94
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.32 g/cm³
SMILES	CN1CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl
STD InChIKey	QZUDBNBUXVUHMW-UHFFFAOYAL
Melting Points
183.50	DrugBank
183.90	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
183.50	PHYSPROP

coronene C24H12^{64, 70}

mp °C	source
Compound Data
Melting point	437.65 °C	710.80 K
CSID	8761	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	300.3521	H bond donors	0	ACD/LogP	7.11
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.47 g/cm³
SMILES	c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67
STD InChIKey	VPUGDVKSAQVFFS-UHFFFAOYAQ
Melting Points
437.30	PHYSPROP
438.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

coumarin C9H6O2^{3, 64}

mp °C	source
Compound Data
Melting point	70.50 °C	343.65 K
CSID	13848793	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	146.1427	H bond donors	0	ACD/LogP	1.39
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.25 g/cm³
SMILES	c1ccc2c(c1)ccc(=O)o2
STD InChIKey	ZYGHJZDHTFUPRJ-UHFFFAOYAC
Melting Points
70.00	Alfa Aesar
71.00	PHYSPROP

cresolphthalein C22H18O4^{3, 64}

mp °C	source
Compound Data
Melting point	223.50 °C	496.65 K
CSID	62217	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	346.3759	H bond donors	2	ACD/LogP	3.55
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.32 g/cm³
SMILES	O=C1OC(c2ccccc12)(c3ccc(O)c(c3)C)c4ccc(O)c(c4)C
STD InChIKey	CPBJMKMKNCRKQB-UHFFFAOYAJ
Melting Points
224.00	Alfa Aesar
223.00	PHYSPROP

cyanamide CH2N2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	44.85 °C	318.00 K
CSID	9480	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	42.04	H bond donors	2	ACD/LogP	-0.82
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.00 g/cm³
SMILES	N#CN
STD InChIKey	XZMCDFZZKTWFGF-UHFFFAOYAW
Melting Points
45.00	Alfa Aesar
44.00	Oxford University MSDS
45.56	PHYSPROP

cyanic iodide CIN^{61, 64}

mp °C	source
Compound Data
Melting point	146.35 °C	419.50 K
CSID	10046	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	152.9219	H bond donors	0	ACD/LogP	1.33
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	2.67 g/cm³
SMILES	IC#N
STD InChIKey	WPBXOELOQKLBDF-UHFFFAOYAT
Melting Points
146.00	Oxford University MSDS
146.70	PHYSPROP

cyanoacetamide C3H4N2O^{3, 48, 64}

mp °C	source
Compound Data
Melting point	120.50 °C	393.65 K
CSID	7610	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	84.0767	H bond donors	2	ACD/LogP	-1.76
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.16 g/cm³
SMILES	N#CCC(=O)N
STD InChIKey	DGJMPUGMZIKDRO-UHFFFAOYAB
Melting Points
120.00	Alfa Aesar
120.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
121.50	PHYSPROP

cyanoacetic acid C3H3NO2^{3, 64}

mp °C	source
Compound Data
Melting point	66.50 °C	339.65 K
CSID	9357	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	85.0614	H bond donors	1	ACD/LogP	-0.76
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	N#CCC(=O)O
STD InChIKey	MLIREBYILWEBDM-UHFFFAOYAD
Melting Points
67.00	Alfa Aesar
66.00	PHYSPROP

cyclam C10H24N4^{3, 64}

mp °C	source
Compound Data
Melting point	185.50 °C	458.65 K
CSID	58489	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	200.3244	H bond donors	4	ACD/LogP	-0.97
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	0.86 g/cm³
SMILES	N1CCNCCCNCCNCCC1
STD InChIKey	MDAXKAUIABOHTD-UHFFFAOYAV
Melting Points
186.00	Alfa Aesar
185.00	PHYSPROP

cyclobarbital C12H16N2O3^{44, 64}

mp °C	source
Compound Data
Melting point	172.75 °C	445.90 K
CSID	5632	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	236.267	H bond donors	2	ACD/LogP	1.62
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	O=C1NC(=O)NC(=O)C1(/C2=C/CCCC2)CC
STD InChIKey	WTYGAUXICFETTC-UHFFFAOYAC
Melting Points
172.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
173.00	PHYSPROP

cyclobutane C4H8^{4, 25, 64}

mp °C	source
Compound Data
Melting point	-90.76 °C	182.39 K
CSID	8894	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	56.1063	H bond donors	0	ACD/LogP	2.26
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.79 g/cm³
SMILES	C1CCC1
STD InChIKey	PMPVIKIVABFJJI-UHFFFAOYAP
Melting Points
-91.00	American Petroleum Institute. Research Project 44; Selected ...
-90.67	Cheric
-90.60	PHYSPROP

cyclobutanone C4H6O^{3, 64, 66}

mp °C	source
Compound Data
Melting point	-51.30 °C	221.85 K
CSID	13840	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	70.0898	H bond donors	0	ACD/LogP	-0.37
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.04 g/cm³
SMILES	O=C1CCC1
STD InChIKey	SHQSVMDWKBRBGB-UHFFFAOYAY
Melting Points
-51.00	Alfa Aesar
-50.90	PHYSPROP
-52.00	R. Arndt; Hs. H. Gunthard;T. Gaumann T Helvetica Chimica Act...

cyclobutylmethane C5H10^{52, 64}

mp °C	source
Compound Data
Melting point	-161.50 °C	111.64 K
CSID	11232	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	70.1329	H bond donors	0	ACD/LogP	2.75
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.77 g/cm³
SMILES	CC1CCC1
STD InChIKey	BDJAEZRIGNCQBZ-UHFFFAOYAR
Melting Points
-161.51	Lemaire HP; Livingston RL. Journal of the American Chemical ...
-161.50	PHYSPROP

cyclodecanol C10H20O^{47, 64}

mp °C	source
Compound Data
Melting point	40.17 °C	313.32 K
CSID	14436	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	156.2652	H bond donors	1	ACD/LogP	3.60
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.90 g/cm³
SMILES	OC1CCCCCCCCC1
STD InChIKey	WFRBMXFCEAHLGH-UHFFFAOYAJ
Melting Points
39.85	IUCr
40.50	PHYSPROP

cyclodecanone C10H18O^{2, 64}

mp °C	source
Compound Data
Melting point	26.00 °C	299.15 K
CSID	66551	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	154.2493	H bond donors	0	ACD/LogP	3.02
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	0.89 g/cm³
SMILES	O=C1CCCCCCCCC1
STD InChIKey	SXOZDDAFVJANJP-UHFFFAOYAD
Melting Points
24.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
28.00	PHYSPROP

cyclododecane C12H24^{4, 61, 64, 64}

mp °C	source
Compound Data
Melting point	60.35 °C	333.50 K
CSID	8911	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	168.319	H bond donors	0	ACD/LogP	6.33
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	0.79 g/cm³
SMILES	C1CCCCCCCCCCC1
STD InChIKey	DDTBPAQBQHZRDW-UHFFFAOYAN
Melting Points
61.00	American Petroleum Institute. Research Project 44; Selected ...
61.00	Oxford University MSDS
60.40	PHYSPROP
59.00	PHYSPROP

cyclododecanol C12H24O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	77.17 °C	350.32 K
CSID	14836	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	184.3184	H bond donors	1	ACD/LogP	4.73
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.88 g/cm³
SMILES	OC1CCCCCCCCCCC1
STD InChIKey	SFVWPXMPRCIVOK-UHFFFAOYAM
Melting Points
76.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
78.00	Alfa Aesar
77.50	PHYSPROP

cyclododecanone C12H22O^{2, 3}

mp °C	source
Compound Data
Melting point	60.50 °C	333.65 K
CSID	12690	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	182.3025	H bond donors	0	ACD/LogP	4.15
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	0.87 g/cm³
SMILES	O=C1CCCCCCCCCCC1
STD InChIKey	SXVPOSFURRDKBO-UHFFFAOYAN
Melting Points
60.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
61.00	Alfa Aesar

cycloheptatriene C7H8^{3, 64}

mp °C	source
Compound Data
Melting point	-79.75 °C	193.40 K
CSID	10534	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	92.1384	H bond donors	0	ACD/LogP	2.42
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.89 g/cm³
SMILES	C1=C\C/C=C\C=C1
STD InChIKey	CHVJITGCYZJHLR-UHFFFAOYAI
Melting Points
-80.00	Alfa Aesar
-79.50	PHYSPROP

cyclohexanamine C6H13N^{2, 3, 35, 61, 64}

mp °C	source
Compound Data
Melting point	-17.68 °C	255.47 K
CSID	7677	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	99.1741	H bond donors	2	ACD/LogP	1.40
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.87 g/cm³
SMILES	NC1CCCCC1
STD InChIKey	PAFZNILMFXTMIY-UHFFFAOYAP
Melting Points
-17.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-18.00	Alfa Aesar
-17.70	EPISuite-ChemSpider
-18.00	Oxford University MSDS
-17.70	PHYSPROP

cyclohexane C6H12^{3, 4, 59, 61, 64}

mp °C	source
Compound Data
Melting point	6.81 °C	279.96 K
CSID	7787	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	84.1595	H bond donors	0	ACD/LogP	3.16
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.79 g/cm³
SMILES	C1CCCCC1
STD InChIKey	XDTMQSROBMDMFD-UHFFFAOYAZ
Melting Points
7.00	Alfa Aesar
7.00	American Petroleum Institute. Research Project 44; Selected ...
6.45	NIST Web Book
7.00	Oxford University MSDS
6.60	PHYSPROP

cyclohexanecarbaldehyde C7H12O^{3, 3}

mp °C	source
Compound Data
Melting point	34.75 °C	307.90 K
CSID	15443	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	112.1696	H bond donors	0	ACD/LogP	1.90
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.99 g/cm³
SMILES	O=CC1CCCCC1
STD InChIKey	KVFDZFBHBWTVID-UHFFFAOYAG
Melting Points
34.50	Alfa Aesar
35.00	Alfa Aesar

cyclohexanecarboxylic acid C7H12O2^{3, 35, 42, 64}

mp °C	source
Compound Data
Melting point	31.00 °C	304.15 K
CSID	7135	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	128.169	H bond donors	1	ACD/LogP	1.77
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.08 g/cm³
SMILES	O=C(O)C1CCCCC1
STD InChIKey	NZNMSOFKMUBTKW-UHFFFAOYAH
Melting Points
31.00	Alfa Aesar
31.50	EPISuite-ChemSpider
30.00	GoodScents
31.50	PHYSPROP

cyclohexanol C6H12O^{2, 3, 28, 61, 64}

mp °C	source
Compound Data
Melting point	23.47 °C	296.62 K
CSID	7678	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	100.1589	H bond donors	1	ACD/LogP	1.28
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.97 g/cm³
SMILES	C1CCC(CC1)O
STD InChIKey	HPXRVTGHNJAIIH-UHFFFAOYAN
Melting Points
21.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
24.00	Alfa Aesar
25.93	CRC Handbook of Chemistry and Physics
21.00	Oxford University MSDS
25.40	PHYSPROP

cyclohexanone oxime C6H11NO^{3, 48, 61, 64}

mp °C	source
Compound Data
Melting point	89.50 °C	362.65 K
CSID	7236	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	113.1576	H bond donors	1	ACD/LogP	1.12
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.10 g/cm³
SMILES	O\N=C1\CCCCC1
STD InChIKey	VEZUQRBDRNJBJY-UHFFFAOYAH
Melting Points
89.00	Alfa Aesar
89.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
90.00	Oxford University MSDS
90.00	PHYSPROP

cyclohexene C6H10^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-103.88 °C	169.27 K
CSID	7788	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	82.1436	H bond donors	0	ACD/LogP	2.92
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.82 g/cm³
SMILES	C1CCC=CC1
STD InChIKey	HGCIXCUEYOPUTN-UHFFFAOYAQ
Melting Points
-104.00	Alfa Aesar
-104.00	American Petroleum Institute. Research Project 44; Selected ...
-104.00	Oxford University MSDS
-103.50	PHYSPROP

cyclohexylbenzene C12H16^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	5.83 °C	278.97 K
CSID	12674	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	160.2554	H bond donors	0	ACD/LogP	4.74
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.94 g/cm³
SMILES	c1cc(ccc1)C2CCCCC2
STD InChIKey	IGARGHRYKHJQSM-UHFFFAOYAC
Melting Points
5.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
6.00	Alfa Aesar
5.00	Oxford University MSDS
7.30	PHYSPROP

cyclooctane C8H16^{3, 4, 64}

mp °C	source
Compound Data
Melting point	13.93 °C	287.08 K
CSID	8909	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	112.2126	H bond donors	0	ACD/LogP	4.22
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.79 g/cm³
SMILES	C1CCCCCCC1
STD InChIKey	WJTCGQSWYFHTAC-UHFFFAOYAO
Melting Points
12.00	Alfa Aesar
15.00	American Petroleum Institute. Research Project 44; Selected ...
14.80	PHYSPROP

cyclopentadecane C15H30^{4, 64}

mp °C	source
Compound Data
Melting point	61.65 °C	334.80 K
CSID	60848	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	210.3987	H bond donors	0	ACD/LogP	8.46
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	0.79 g/cm³
SMILES	C1CCCCCCCCCCCCCC1
STD InChIKey	SRONXYPFSAKOGH-UHFFFAOYAZ
Melting Points
62.00	American Petroleum Institute. Research Project 44; Selected ...
61.30	PHYSPROP

cyclopentane C5H10^{3, 4, 59, 61, 64}

mp °C	source
Compound Data
Melting point	-93.95 °C	179.20 K
CSID	8896	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	70.1329	H bond donors	0	ACD/LogP	2.82
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.79 g/cm³
SMILES	C1CCCC1
STD InChIKey	RGSFGYAAUTVSQA-UHFFFAOYAL
Melting Points
-94.00	Alfa Aesar
-94.00	American Petroleum Institute. Research Project 44; Selected ...
-93.95	NIST Web Book
-94.00	Oxford University MSDS
-93.80	PHYSPROP

cyclopentanol C5H10O^{2, 3, 28, 61, 62, 64, 79}

mp °C	source
Compound Data
Melting point	-18.54 °C	254.61 K
CSID	7026	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	86.1323	H bond donors	1	ACD/LogP	0.76
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.00 g/cm³
SMILES	C1CCC(C1)O
STD InChIKey	XCIXKGXIYUWCLL-UHFFFAOYAS
Melting Points
-19.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-19.00	Alfa Aesar
-17.50	CRC Handbook of Chemistry and Physics
-19.00	Oxford University MSDS
-16.25	Parks GS; Kennedy WD; Gates RR; Mosley JR; Moore GE; Renquis...
-19.00	PHYSPROP
-20.00	White AH; Bishop WS Journal of the American Chemical Society...

cyclopentanone C5H8O^{2, 3, 28, 61, 64}

mp °C	source
Compound Data
Melting point	-51.24 °C	221.91 K
CSID	8141	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	84.1164	H bond donors	0	ACD/LogP	0.29
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.99 g/cm³
SMILES	C1CCC(=O)C1
STD InChIKey	BGTOWKSIORTVQH-UHFFFAOYAP
Melting Points
-51.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-51.00	Alfa Aesar
-51.90	CRC Handbook of Chemistry and Physics
-51.00	Oxford University MSDS
-51.30	PHYSPROP

cyclopentanone oxime C5H9NO^{3, 64}

mp °C	source
Compound Data
Melting point	56.90 °C	330.05 K
CSID	13844	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	99.1311	H bond donors	1	ACD/LogP	0.56
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.15 g/cm³
SMILES	O\N=C1/CCCC1
STD InChIKey	YGNXYFLJZILPEK-UHFFFAOYAT
Melting Points
56.00	Alfa Aesar
57.80	PHYSPROP

cyclopentene C5H8^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-135.03 °C	138.12 K
CSID	8544	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	68.117	H bond donors	0	ACD/LogP	2.39
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.83 g/cm³
SMILES	C1CC=CC1
STD InChIKey	LPIQUOYDBNQMRZ-UHFFFAOYAS
Melting Points
-135.00	Alfa Aesar
-135.00	American Petroleum Institute. Research Project 44; Selected ...
-135.00	Oxford University MSDS
-135.10	PHYSPROP

cyclopentylamine C5H11N^{3, 57, 64}

mp °C	source
Compound Data
Melting point	-84.47 °C	188.68 K
CSID	2803	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	85.1475	H bond donors	2	ACD/LogP	0.83
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.88 g/cm³
SMILES	NC1CCCC1
STD InChIKey	NISGSNTVMOOSJQ-UHFFFAOYAM
Melting Points
-85.00	Alfa Aesar
-85.70	Mme M. L. Labruyere-Verhavert. Bulletin des Societes Chimiqu...
-82.70	PHYSPROP

cyclopropane C3H6^{59, 64, 68}

mp °C	source
Compound Data
Melting point	-127.37 °C	145.78 K
CSID	6111	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	42.0797	H bond donors	0	ACD/LogP	1.58
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.79 g/cm³
SMILES	C1CC1
STD InChIKey	LVZWSLJZHVFIQJ-UHFFFAOYAL
Melting Points
-127.15	NIST Web Book
-127.40	PHYSPROP
-127.56	Ruehrwein RA; Powell TM. Journal of the American Chemical So...

cyclopropanecarboxylic acid C4H6O2^{17, 19, 24, 64, 74}

mp °C	source
Compound Data
Melting point	17.45 °C	290.60 K
CSID	14890	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	86.0892	H bond donors	1	ACD/LogP	0.08
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.31 g/cm³
SMILES	O=C(O)C1CC1
STD InChIKey	YMGUBTXCNDTFJI-UHFFFAOYAF
Melting Points
18.00	ChemBlink
15.50	Chemical Book
18.50	Chemyq
18.50	PHYSPROP
16.75	Subbotin OA; Kozmin AS; Grishin YuK; Sergeyev NM; Bolesov IG...
Values not used in calculating the average melting point
5.00	Alfa Aesar¹
1. clearly out of range JCB

cyclopropylmethane C4H8^{43, 59, 64}

mp °C	source
Compound Data
Melting point	-177.24 °C	95.91 K
CSID	11167	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	56.1063	H bond donors	0	ACD/LogP	2.19
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.77 g/cm³
SMILES	CC1CC1
STD InChIKey	VNXBKJFUJUWOCW-UHFFFAOYAC
Melting Points
-177.16	Gragson JT; Greenlee KW; Derfer JM; Boord CE. Journal of the...
-177.25	NIST Web Book
-177.30	PHYSPROP

cyproheptadine C21H21N^{44, 59, 64}

mp °C	source
Compound Data
Melting point	112.37 °C	385.52 K
CSID	2810	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	287.3981	H bond donors	0	ACD/LogP	6.41
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.11 g/cm³
SMILES	c43\C(=C1/CCN(C)CC1)c2ccccc2\C=C/c3cccc4
STD InChIKey	JJCFRYNCJDLXIK-UHFFFAOYAW
Melting Points
112.80	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
111.50	NIST Web Book
112.80	PHYSPROP
Values not used in calculating the average melting point
216.00	DrugBank¹
1. HCl salt JCB

dabco C6H12N2^{3, 64}

mp °C	source
Compound Data
Melting point	158.50 °C	431.65 K
CSID	8882	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	112.1729	H bond donors	0	ACD/LogP	-0.85
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.08 g/cm³
SMILES	N12CCN(CC1)CC2
STD InChIKey	IMNIMPAHZVJRPE-UHFFFAOYAP
Melting Points
158.00	Alfa Aesar
159.00	PHYSPROP

dansyl amide C12H14N2O2S^{3, 64}

mp °C	source
Compound Data
Melting point	219.75 °C	492.90 K
CSID	58587	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	250.3168	H bond donors	2	ACD/LogP	2.01
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.31 g/cm³
SMILES	O=S(=O)(c1cccc2c1cccc2N(C)C)N
STD InChIKey	TYNBFJJKZPTRKS-UHFFFAOYAD
Melting Points
220.00	Alfa Aesar
219.50	PHYSPROP

dansyl chloride C12H12ClNO2S^{3, 64}

mp °C	source
Compound Data
Melting point	71.00 °C	344.15 K
CSID	11308	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	269.7472	H bond donors	0	ACD/LogP	3.67
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.36 g/cm³
SMILES	ClS(=O)(=O)c1cccc2c1cccc2N(C)C
STD InChIKey	XPDXVDYUQZHFPV-UHFFFAOYAI
Melting Points
72.00	Alfa Aesar
70.00	PHYSPROP

DCC C13H22N2^{3, 3, 19, 55, 64, 72, 84}

mp °C	source
Compound Data
Melting point	35.11 °C	308.26 K
CSID	10408	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	206.3272	H bond donors	0	ACD/LogP	5.54
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.06 g/cm³
SMILES	N(=C=N\C1CCCCC1)\C2CCCCC2
STD InChIKey	QOSSAOTZNIDXMA-UHFFFAOYAO
Melting Points
35.00	Alfa Aesar
34.50	Alfa Aesar
34.50	Chemical Book
35.50	Merck Chemicals
34.50	PHYSPROP
35.75	Sigma-Aldrich
36.00	Wolfram Alpha

DDT C14H9Cl5^{27, 58, 61, 61, 64, 65, 70, 70, 80}

mp °C	source
Compound Data
Melting point	108.67 °C	381.82 K
CSID	2928	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	354.4863	H bond donors	0	ACD/LogP	5.92
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.45 g/cm³
SMILES	Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
STD InChIKey	YVGGHNCTFXOJCH-UHFFFAOYAJ
Melting Points
108.75	Cornell
108.30	NIOSH
108.50	Oxford University MSDS
108.50	Oxford University MSDS
108.50	PHYSPROP
108.75	PiedPiper
109.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
109.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
108.75	WHO

decachlorobiphenyl C12Cl10^{64, 70}

mp °C	source
Compound Data
Melting point	305.90 °C	579.05 K
CSID	15484	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	498.6584	H bond donors	0	ACD/LogP	8.10
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.82 g/cm³
SMILES	Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
STD InChIKey	ONXPZLFXDMAPRO-UHFFFAOYAX
Melting Points
305.80	PHYSPROP
306.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

decafluorobiphenyl C12F10^{3, 61, 64}

mp °C	source
Compound Data
Melting point	67.50 °C	340.65 K
CSID	61266	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	334.1124	H bond donors	0	ACD/LogP	6.73
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.70 g/cm³
SMILES	Fc1c(c(F)c(F)c(F)c1F)c2c(F)c(F)c(F)c(F)c2F
STD InChIKey	ONUFSRWQCKNVSL-UHFFFAOYAP
Melting Points
68.00	Alfa Aesar
67.00	Oxford University MSDS
67.50	PHYSPROP

decanal C10H20O^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-5.33 °C	267.82 K
CSID	7883	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	156.2652	H bond donors	0	ACD/LogP	4.09
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	0.82 g/cm³
SMILES	O=CCCCCCCCCC
STD InChIKey	KSMVZQYAVGTKIV-UHFFFAOYAQ
Melting Points
-5.00	Alfa Aesar
-6.00	American Petroleum Institute. Research Project 44; Selected ...
-5.00	PHYSPROP

decane C10H22^{3, 4, 32, 59, 61, 64}

mp °C	source
Compound Data
Melting point	-29.88 °C	243.27 K
CSID	14840	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	142.2817	H bond donors	0	ACD/LogP	5.80
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	0.73 g/cm³
SMILES	CCCCCCCCCC
STD InChIKey	DIOQZVSQGTUSAI-UHFFFAOYAR
Melting Points
-30.00	Alfa Aesar
-30.00	American Petroleum Institute. Research Project 44; Selected ...
-29.70	DrugBank
-29.85	NIST Web Book
-30.00	Oxford University MSDS
-29.70	PHYSPROP

decanoic acid C10H20O2^{3, 4, 61, 61, 64}

mp °C	source
Compound Data
Melting point	31.38 °C	304.53 K
CSID	2863	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	172.2646	H bond donors	1	ACD/LogP	3.96
Phase 25 °C	solid	Rotatable bonds	8	Predicted density	0.92 g/cm³
SMILES	O=C(O)CCCCCCCCC
STD InChIKey	GHVNFZFCNZKVNT-UHFFFAOYAC
Melting Points
31.00	Alfa Aesar
32.00	American Petroleum Institute. Research Project 44; Selected ...
31.00	Oxford University MSDS
31.00	Oxford University MSDS
31.90	PHYSPROP

decanonitrile C10H19N^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-15.97 °C	257.18 K
CSID	67360	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	153.2646	H bond donors	0	ACD/LogP	3.80
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	0.82 g/cm³
SMILES	N#CCCCCCCCCC
STD InChIKey	HBZDPWBWBJMYRY-UHFFFAOYAE
Melting Points
-15.00	Alfa Aesar
-15.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-17.90	PHYSPROP

decanoyl chloride C10H19ClO^{3, 64}

mp °C	source
Compound Data
Melting point	-34.75 °C	238.40 K
CSID	60340	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	190.7103	H bond donors	0	ACD/LogP	4.71
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	0.94 g/cm³
SMILES	ClC(=O)CCCCCCCCC
STD InChIKey	IPIVAXLHTVNRBS-UHFFFAOYAH
Melting Points
-35.00	Alfa Aesar
-34.50	PHYSPROP

decylbenzene C16H26^{4, 61, 64}

mp °C	source
Compound Data
Melting point	-14.13 °C	259.02 K
CSID	7430	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	218.3776	H bond donors	0	ACD/LogP	7.46
Phase 25 °C	liquid/gas	Rotatable bonds	9	Predicted density	0.86 g/cm³
SMILES	c1ccccc1CCCCCCCCCC
STD InChIKey	UZILCZKGXMQEQR-UHFFFAOYAU
Melting Points
-14.00	American Petroleum Institute. Research Project 44; Selected ...
-14.00	Oxford University MSDS
-14.40	PHYSPROP

decylcyclohexane C16H32^{4, 64}

mp °C	source
Compound Data
Melting point	-1.85 °C	271.30 K
CSID	14942	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	224.4253	H bond donors	0	ACD/LogP	8.66
Phase 25 °C	liquid/gas	Rotatable bonds	9	Predicted density	0.81 g/cm³
SMILES	C(CCC1CCCCC1)CCCCCCC
STD InChIKey	STWFZICHPLEOIC-UHFFFAOYAF
Melting Points
-2.00	American Petroleum Institute. Research Project 44; Selected ...
-1.70	PHYSPROP

deferoxamine C25H48N6O8^{32, 64}

mp °C	source
Compound Data
Melting point	139.50 °C	412.65 K
CSID	2867	H bond acceptors	14	Rule of 5 violations	3
Molecular weight	560.684	H bond donors	7	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	27	Predicted density	1.21 g/cm³
SMILES	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O
STD InChIKey	UBQYURCVBFRUQT-UHFFFAOYAW
Melting Points
139.00	DrugBank
140.00	PHYSPROP

delavirdine C22H28N6O3S^{9, 32}

mp °C	source
Compound Data
Melting point	226.50 °C	499.65 K
CSID	5423	H bond acceptors	9	Rule of 5 violations	0
Molecular weight	456.5611	H bond donors	3	ACD/LogP	-0.84
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.39 g/cm³
SMILES	O=S(=O)(Nc1cc2cc(nc2cc1)C(=O)N4CCN(c3ncccc3NC(C)C)CC4)C
STD InChIKey	WHBIGIKBNXZKFE-UHFFFAOYAY
Melting Points
226.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
227.00	DrugBank

deoxybenzoin C14H12O^{3, 64}

mp °C	source
Compound Data
Melting point	57.50 °C	330.65 K
CSID	9554	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	196.2445	H bond donors	0	ACD/LogP	3.18
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.08 g/cm³
SMILES	O=C(c1ccccc1)Cc2ccccc2
STD InChIKey	OTKCEEWUXHVZQI-UHFFFAOYAG
Melting Points
55.00	Alfa Aesar
60.00	PHYSPROP

desaminotyrosine C9H10O3^{3, 48, 64}

mp °C	source
Compound Data
Melting point	129.93 °C	403.08 K
CSID	9965	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	166.1739	H bond donors	2	ACD/LogP	1.10
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.26 g/cm³
SMILES	O=C(O)CCc1ccc(O)cc1
STD InChIKey	NMHMNPHRMNGLLB-UHFFFAOYAT
Melting Points
129.00	Alfa Aesar
130.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
130.80	PHYSPROP

desyl chloride C14H11ClO^{3, 64}

mp °C	source
Compound Data
Melting point	67.75 °C	340.90 K
CSID	86040	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	230.6895	H bond donors	0	ACD/LogP	3.30
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.19 g/cm³
SMILES	ClC(C(=O)c1ccccc1)c2ccccc2
STD InChIKey	RXDYOLRABMJTEF-UHFFFAOYAQ
Melting Points
67.00	Alfa Aesar
68.50	PHYSPROP

di-butyl sebacate C18H34O4^{3, 64}

mp °C	source
Compound Data
Melting point	-10.50 °C	262.65 K
CSID	13837584	H bond acceptors	4	Rule of 5 violations	1
Molecular weight	314.4602	H bond donors	0	ACD/LogP	5.97
Phase 25 °C	liquid/gas	Rotatable bonds	17	Predicted density	0.94 g/cm³
SMILES	CCCCOC(=O)CCCCCCCCC(=O)OCCCC
STD InChIKey	PYGXAGIECVVIOZ-UHFFFAOYAE
Melting Points
-11.00	Alfa Aesar
-10.00	PHYSPROP

di-n-butyl sulfoxide C8H18OS^{3, 64}

mp °C	source
Compound Data
Melting point	32.80 °C	305.95 K
CSID	15708	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	162.2929	H bond donors	0	ACD/LogP	1.84
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	0.95 g/cm³
SMILES	O=S(CCCC)CCCC
STD InChIKey	LOWMYOWHQMKBTM-UHFFFAOYAX
Melting Points
33.00	Alfa Aesar
32.60	PHYSPROP

di-n-pentyl sulfide C10H22S^{3, 64}

mp °C	source
Compound Data
Melting point	-51.15 °C	222.00 K
CSID	12810	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	174.3467	H bond donors	0	ACD/LogP	5.14
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	0.84 g/cm³
SMILES	S(CCCCC)CCCCC
STD InChIKey	JOZDADPMWLVEJK-UHFFFAOYAV
Melting Points
-51.00	Alfa Aesar
-51.30	PHYSPROP

di-n-propyl disulfide C6H14S2^{3, 64}

mp °C	source
Compound Data
Melting point	-85.80 °C	187.35 K
CSID	11871	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	150.3054	H bond donors	0	ACD/LogP	3.90
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.97 g/cm³
SMILES	S(SCCC)CCC
STD InChIKey	ALVPFGSHPUPROW-UHFFFAOYAZ
Melting Points
-86.00	Alfa Aesar
-85.60	PHYSPROP

di-n-propyl sulfide C6H14S^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-102.50 °C	170.65 K
CSID	7827	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	118.2404	H bond donors	0	ACD/LogP	3.01
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.83 g/cm³
SMILES	S(CCC)CCC
STD InChIKey	ZERULLAPCVRMCO-UHFFFAOYAQ
Melting Points
-102.00	Alfa Aesar
-103.00	American Petroleum Institute. Research Project 44; Selected ...
-102.50	PHYSPROP

diacetone acrylamide C9H15NO2^{3, 64}

mp °C	source
Compound Data
Melting point	56.25 °C	329.40 K
CSID	16896	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	169.2209	H bond donors	1	ACD/LogP	-0.05
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	0.96 g/cm³
SMILES	O=C(CC(NC(=O)\C=C)(C)C)C
STD InChIKey	OMNKZBIFPJNNIO-UHFFFAOYAV
Melting Points
55.00	Alfa Aesar
57.50	PHYSPROP

diallyl sulfide C6H10S^{3, 64}

mp °C	source
Compound Data
Melting point	-84.00 °C	189.15 K
CSID	11128	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	114.2086	H bond donors	0	ACD/LogP	2.60
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.87 g/cm³
SMILES	S(C\C=C)C\C=C
STD InChIKey	UBJVUCKUDDKUJF-UHFFFAOYAC
Melting Points
-83.00	Alfa Aesar
-85.00	PHYSPROP

diallylamine C6H11N^{3, 64}

mp °C	source
Compound Data
Melting point	-88.20 °C	184.95 K
CSID	21106561	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	97.1582	H bond donors	1	ACD/LogP	1.11
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.77 g/cm³
SMILES	C=CCNCC=C
STD InChIKey	DYUWTXWIYMHBQS-UHFFFAOYAO
Melting Points
-88.00	Alfa Aesar
-88.40	PHYSPROP

diazoxide C8H7ClN2O2S^{32, 44, 64}

mp °C	source
Compound Data
Melting point	329.40 °C	602.55 K
CSID	2911	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	230.6714	H bond donors	1	ACD/LogP	1.07
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.61 g/cm³
SMILES	Clc1ccc2c(c1)S(=O)(=O)/N=C(\N2)C
STD InChIKey	GDLBFKVLRPITMI-UHFFFAOYAC
Melting Points
330.50	DrugBank
327.20	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
330.50	PHYSPROP

dibenzo-18-crown-6 C20H24O6^{3, 64}

mp °C	source
Compound Data
Melting point	162.50 °C	435.65 K
CSID	24722	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	360.401	H bond donors	0	ACD/LogP	1.84
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.11 g/cm³
SMILES	O1c3c(OCCOCCOc2ccccc2OCCOCC1)cccc3
STD InChIKey	YSSSPARMOAYJTE-UHFFFAOYAB
Melting Points
162.00	Alfa Aesar
163.00	PHYSPROP

dibenzosuberone C15H12O^{3, 64}

mp °C	source
Compound Data
Melting point	31.50 °C	304.65 K
CSID	13927	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	208.2552	H bond donors	0	ACD/LogP	4.45
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.16 g/cm³
SMILES	O=C2c1c(cccc1)CCc3c2cccc3
STD InChIKey	BMVWCPGVLSILMU-UHFFFAOYAF
Melting Points
33.00	Alfa Aesar
30.00	PHYSPROP

dibenzothiophene C12H8S^{3, 64}

mp °C	source
Compound Data
Melting point	98.00 °C	371.15 K
CSID	2915	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	184.2569	H bond donors	0	ACD/LogP	4.49
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.25 g/cm³
SMILES	c1ccc2c(c1)c3ccccc3s2
STD InChIKey	IYYZUPMFVPLQIF-UHFFFAOYAY
Melting Points
99.00	Alfa Aesar
97.00	PHYSPROP

dibenzyl disulfide C14H14S2^{3, 64}

mp °C	source
Compound Data
Melting point	70.75 °C	343.90 K
CSID	8662	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	246.391	H bond donors	0	ACD/LogP	5.35
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.17 g/cm³
SMILES	S(SCc1ccccc1)Cc2ccccc2
STD InChIKey	GVPWHKZIJBODOX-UHFFFAOYAF
Melting Points
70.00	Alfa Aesar
71.50	PHYSPROP

dibenzyl ether C14H14O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	3.53 °C	276.68 K
CSID	21105876	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	198.2604	H bond donors	0	ACD/LogP	3.46
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.05 g/cm³
SMILES	c1ccc(cc1)COCc2ccccc2
STD InChIKey	MHDVGSVTJDSBDK-UHFFFAOYAM
Melting Points
3.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
4.00	Alfa Aesar
3.60	PHYSPROP

dibenzyl phthalate C22H18O4^{3, 64}

mp °C	source
Compound Data
Melting point	42.50 °C	315.65 K
CSID	191496	H bond acceptors	4	Rule of 5 violations	1
Molecular weight	346.3759	H bond donors	0	ACD/LogP	5.18
Phase 25 °C	solid	Rotatable bonds	8	Predicted density	1.21 g/cm³
SMILES	O=C(OCc1ccccc1)c3ccccc3C(=O)OCc2ccccc2
STD InChIKey	UCVPKAZCQPRWAY-UHFFFAOYAQ
Melting Points
41.00	Alfa Aesar
44.00	PHYSPROP

dibenzyl succinate C18H18O4^{3, 64}

mp °C	source
Compound Data
Melting point	47.25 °C	320.40 K
CSID	7370	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	298.3331	H bond donors	0	ACD/LogP	3.70
Phase 25 °C	solid	Rotatable bonds	9	Predicted density	1.17 g/cm³
SMILES	O=C(OCc1ccccc1)CCC(=O)OCc2ccccc2
STD InChIKey	ODBOBZHTGBGYCK-UHFFFAOYAQ
Melting Points
45.00	Alfa Aesar
49.50	PHYSPROP

dibenzyl sulfide C14H14S^{3, 64}

mp °C	source
Compound Data
Melting point	49.25 °C	322.40 K
CSID	10407	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	214.326	H bond donors	0	ACD/LogP	4.19
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.09 g/cm³
SMILES	S(Cc1ccccc1)Cc2ccccc2
STD InChIKey	LUFPJJNWMYZRQE-UHFFFAOYAV
Melting Points
49.00	Alfa Aesar
49.50	PHYSPROP

dibenzyl sulfoxide C14H14OS^{48, 64}

mp °C	source
Compound Data
Melting point	133.50 °C	406.65 K
CSID	11618	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	230.3254	H bond donors	0	ACD/LogP	1.99
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.20 g/cm³
SMILES	O=S(Cc1ccccc1)Cc2ccccc2
STD InChIKey	HTMQZWFSTJVJEQ-UHFFFAOYAR
Melting Points
133.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
134.00	PHYSPROP

dibromochloromethane CHBr2Cl^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-21.33 °C	251.82 K
CSID	29036	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	208.2796	H bond donors	0	ACD/LogP	2.20
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	2.50 g/cm³
SMILES	BrC(Br)Cl
STD InChIKey	GATVIKZLVQHOMN-UHFFFAOYAQ
Melting Points
-22.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-22.00	Alfa Aesar
-20.00	PHYSPROP

dibromomethane CH2Br2^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-52.62 °C	220.52 K
CSID	2916	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	173.8346	H bond donors	0	ACD/LogP	1.54
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	2.43 g/cm³
SMILES	BrCBr
STD InChIKey	FJBFPHVGVWTDIP-UHFFFAOYAK
Melting Points
-53.00	Alfa Aesar
-53.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-52.00	Oxford University MSDS
-52.50	PHYSPROP

dibutyl ether C8H18O^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-96.52 °C	176.62 K
CSID	8569	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	130.2279	H bond donors	0	ACD/LogP	3.11
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.78 g/cm³
SMILES	O(CCCC)CCCC
STD InChIKey	DURPTKYDGMDSBL-UHFFFAOYAH
Melting Points
-98.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-95.00	Alfa Aesar
-97.90	Oxford University MSDS
-95.20	PHYSPROP

dibutyl sulfide C8H18S^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-79.90 °C	193.25 K
CSID	10536	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	146.2935	H bond donors	0	ACD/LogP	4.08
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.84 g/cm³
SMILES	S(CCCC)CCCC
STD InChIKey	HTIRHQRTDBPHNZ-UHFFFAOYAZ
Melting Points
-80.00	Alfa Aesar
-80.00	Oxford University MSDS
-79.70	PHYSPROP

dibutyl sulfone C8H18O2S^{3, 64}

mp °C	source
Compound Data
Melting point	44.50 °C	317.65 K
CSID	62236	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	178.2923	H bond donors	0	ACD/LogP	2.00
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	0.98 g/cm³
SMILES	O=S(=O)(CCCC)CCCC
STD InChIKey	AIDFJGKWTOULTC-UHFFFAOYAR
Melting Points
44.00	Alfa Aesar
45.00	PHYSPROP

dibutylamine C8H19N^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-61.50 °C	211.65 K
CSID	7856	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	129.2432	H bond donors	1	ACD/LogP	2.76
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.76 g/cm³
SMILES	N(CCCC)CCCC
STD InChIKey	JQVDAXLFBXTEQA-UHFFFAOYAO
Melting Points
-62.00	Alfa Aesar
-62.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-60.00	Oxford University MSDS
-62.00	PHYSPROP

dichlorodiethylsilane C4H10Cl2Si^{3, 64}

mp °C	source
Compound Data
Melting point	-96.75 °C	176.40 K
CSID	14830	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	157.1137	H bond donors	0	ACD/LogP	4.25
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.03 g/cm³
SMILES	Cl[Si](Cl)(CC)CC
STD InChIKey	BYLOHCRAPOSXLY-UHFFFAOYAW
Melting Points
-97.00	Alfa Aesar
-96.50	PHYSPROP

dichloromethane CH2Cl2^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-95.53 °C	177.62 K
CSID	6104	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	84.9326	H bond donors	0	ACD/LogP	1.19
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.25 g/cm³
SMILES	ClCCl
STD InChIKey	YMWUJEATGCHHMB-UHFFFAOYAG
Melting Points
-95.00	Alfa Aesar
-95.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-97.00	Oxford University MSDS
-95.10	PHYSPROP

dicofol C14H9Cl5O^{61, 64}

mp °C	source
Compound Data
Melting point	78.00 °C	351.15 K
CSID	7970	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	370.4857	H bond donors	1	ACD/LogP	5.74
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.53 g/cm³
SMILES	Clc1ccc(cc1)C(O)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
STD InChIKey	UOAMTSKGCBMZTC-UHFFFAOYAZ
Melting Points
78.50	Oxford University MSDS
77.50	PHYSPROP

dicumyl peroxide C18H22O2^{61, 64}

mp °C	source
Compound Data
Melting point	40.30 °C	313.45 K
CSID	6389	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	270.3661	H bond donors	0	ACD/LogP	5.71
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.03 g/cm³
SMILES	O(OC(c1ccccc1)(C)C)C(c2ccccc2)(C)C
STD InChIKey	XMNIXWIUMCBBBL-UHFFFAOYAA
Melting Points
40.00	Oxford University MSDS
40.60	PHYSPROP

dicyandiamide C2H4N4^{3, 61, 64}

mp °C	source
Compound Data
Melting point	209.67 °C	482.82 K
CSID	9611	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	84.08	H bond donors	4	ACD/LogP	-1.15
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.42 g/cm³
SMILES	N#C\N=C(/N)N
STD InChIKey	QGBSISYHAICWAH-UHFFFAOYAY
Melting Points
210.00	Alfa Aesar
208.00	Oxford University MSDS
211.00	PHYSPROP

dicyclohexylamine C12H23N^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-1.27 °C	271.88 K
CSID	7301	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	181.3177	H bond donors	1	ACD/LogP	3.69
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.91 g/cm³
SMILES	N(C1CCCCC1)C2CCCCC2
STD InChIKey	XBPCUCUWBYBCDP-UHFFFAOYAM
Melting Points
-2.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-2.00	Alfa Aesar
-1.00	Oxford University MSDS
-0.10	PHYSPROP

diethoxymethane C5H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	-66.25 °C	206.90 K
CSID	9630	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	104.1476	H bond donors	0	ACD/LogP	0.80
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.84 g/cm³
SMILES	O(CC)COCC
STD InChIKey	KLKFAASOGCDTDT-UHFFFAOYAH
Melting Points
-66.00	Alfa Aesar
-66.50	PHYSPROP

diethyl acetamidomalonate C9H15NO5^{3, 64}

mp °C	source
Compound Data
Melting point	97.15 °C	370.30 K
CSID	13422	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	217.2191	H bond donors	1	ACD/LogP	0.36
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.14 g/cm³
SMILES	O=C(NC(C(=O)OCC)C(=O)OCC)C
STD InChIKey	ISOLMABRZPQKOV-UHFFFAOYAP
Melting Points
98.00	Alfa Aesar
96.30	PHYSPROP

diethyl acetylenedicarboxylate C8H10O4^{3, 64}

mp °C	source
Compound Data
Melting point	1.75 °C	274.90 K
CSID	63002	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	170.1626	H bond donors	0	ACD/LogP	2.06
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	1.13 g/cm³
SMILES	CCOC(=O)C#CC(=O)OCC
STD InChIKey	STRNXFOUBFLVIN-UHFFFAOYAZ
Melting Points
2.00	Alfa Aesar
1.50	PHYSPROP

diethyl adipate C10H18O4^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-19.27 °C	253.88 K
CSID	13835108	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	202.2475	H bond donors	0	ACD/LogP	2.09
Phase 25 °C	liquid/gas	Rotatable bonds	9	Predicted density	1.01 g/cm³
SMILES	CCOC(=O)CCCCC(=O)OCC
STD InChIKey	VIZORQUEIQEFRT-UHFFFAOYAR
Melting Points
-18.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-20.00	Alfa Aesar
-19.80	PHYSPROP

diethyl benzylidenemalonate C14H16O4^{3, 64}

mp °C	source
Compound Data
Melting point	31.00 °C	304.15 K
CSID	85490	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	248.2744	H bond donors	0	ACD/LogP	3.10
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.13 g/cm³
SMILES	O=C(OCC)C(/C(=O)OCC)=C\c1ccccc1
STD InChIKey	VUWPIBNKJSEYIN-UHFFFAOYAT
Melting Points
30.00	Alfa Aesar
32.00	PHYSPROP

diethyl disulfide C4H10S2^{3, 64}

mp °C	source
Compound Data
Melting point	-101.75 °C	171.40 K
CSID	7786	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	122.2522	H bond donors	0	ACD/LogP	2.83
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.00 g/cm³
SMILES	S(SCC)CC
STD InChIKey	CETBSQOFQKLHHZ-UHFFFAOYAU
Melting Points
-102.00	Alfa Aesar
-101.50	PHYSPROP

diethyl ether C4H10O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-116.08 °C	157.07 K
CSID	3168	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	74.1216	H bond donors	0	ACD/LogP	1.04
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.73 g/cm³
SMILES	CCOCC
STD InChIKey	RTZKZFJDLAIYFH-UHFFFAOYAB
Melting Points
-116.00	Alfa Aesar
-116.00	American Petroleum Institute. Research Project 44; Selected ...
-116.00	Oxford University MSDS
-116.30	PHYSPROP

diethyl formamidomalonate C8H13NO5^{3, 64}

mp °C	source
Compound Data
Melting point	50.75 °C	323.90 K
CSID	72806	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	203.1925	H bond donors	1	ACD/LogP	1.05
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.17 g/cm³
SMILES	O=C(OCC)C(C(=O)OCC)NC=O
STD InChIKey	PFLHGSJLYNJIOF-UHFFFAOYAQ
Melting Points
53.00	Alfa Aesar
48.50	PHYSPROP

diethyl maleate C8H12O4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-9.95 °C	263.20 K
CSID	4436353	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	172.1785	H bond donors	0	ACD/LogP	1.68
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	1.07 g/cm³
SMILES	O=C(OCC)\C=C/C(=O)OCC
STD InChIKey	IEPRKVQEAMIZSS-WAYWQWQTBX
Melting Points
-10.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-11.00	Alfa Aesar
-10.00	Oxford University MSDS
-8.80	PHYSPROP

diethyl maleate C8H18O5^{3, 32, 61, 64}

mp °C	source
Compound Data
Melting point	-5.60 °C	267.55 K
CSID	7908	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	194.2255	H bond donors	2	ACD/LogP	-2.23
Phase 25 °C	liquid/gas	Rotatable bonds	12	Predicted density	1.11 g/cm³
SMILES	OCCOCCOCCOCCO
STD InChIKey	UWHCKJMYHZGTIT-UHFFFAOYAB
Melting Points
-4.00	Alfa Aesar
-6.20	DrugBank
-6.00	Oxford University MSDS
-6.20	PHYSPROP

diethyl oxalate C6H10O4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-40.65 °C	232.50 K
CSID	6998	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	146.1412	H bond donors	0	ACD/LogP	0.73
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	1.09 g/cm³
SMILES	O=C(OCC)C(=O)OCC
STD InChIKey	WYACBZDAHNBPPB-UHFFFAOYAA
Melting Points
-41.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-40.00	Alfa Aesar
-41.00	Oxford University MSDS
-40.60	PHYSPROP

diethyl phenylmalonate C13H16O4^{2, 3, 64}

mp °C	source
Compound Data
Melting point	16.17 °C	289.32 K
CSID	59885	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	236.2637	H bond donors	0	ACD/LogP	2.71
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	1.11 g/cm³
SMILES	O=C(OCC)C(C(=O)OCC)c1ccccc1
STD InChIKey	FGYDHYCFHBSNPE-UHFFFAOYAH
Melting Points
16.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
16.00	Alfa Aesar
16.50	PHYSPROP

diethyl sebacate C14H26O4^{2, 64}

mp °C	source
Compound Data
Melting point	3.50 °C	276.65 K
CSID	7758	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	258.3538	H bond donors	0	ACD/LogP	3.85
Phase 25 °C	liquid/gas	Rotatable bonds	13	Predicted density	0.97 g/cm³
SMILES	O=C(OCC)CCCCCCCCC(=O)OCC
STD InChIKey	ONKUXPIBXRRIDU-UHFFFAOYAF
Melting Points
2.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
5.00	PHYSPROP

diethyl succinate C8H14O4^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-20.67 °C	252.48 K
CSID	13865630	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	174.1944	H bond donors	0	ACD/LogP	1.26
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	1.04 g/cm³
SMILES	O=C(CCC(=O)OCC)OCC
STD InChIKey	DKMROQRQHGEIOW-UHFFFAOYAX
Melting Points
-20.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-21.00	Alfa Aesar
-21.00	PHYSPROP

diethyl sulfate C4H10O4S^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-24.33 °C	248.82 K
CSID	5931	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	154.1848	H bond donors	0	ACD/LogP	1.14
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.20 g/cm³
SMILES	O=S(=O)(OCC)OCC
STD InChIKey	DENRZWYUOJLTMF-UHFFFAOYAR
Melting Points
-25.00	Alfa Aesar
-24.00	Oxford University MSDS
-24.00	PHYSPROP

diethyl sulfide C4H10S^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-103.97 °C	169.18 K
CSID	9233	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	90.1872	H bond donors	0	ACD/LogP	1.95
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.83 g/cm³
SMILES	S(CC)CC
STD InChIKey	LJSQFQKUNVCTIA-UHFFFAOYAZ
Melting Points
-104.00	Alfa Aesar
-104.00	American Petroleum Institute. Research Project 44; Selected ...
-103.90	PHYSPROP

diethyl terephthalate C12H14O4^{3, 64}

mp °C	source
Compound Data
Melting point	44.50 °C	317.65 K
CSID	11972	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	222.2372	H bond donors	0	ACD/LogP	3.54
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.12 g/cm³
SMILES	O=C(OCC)c1ccc(C(=O)OCC)cc1
STD InChIKey	ONIHPYYWNBVMID-UHFFFAOYAS
Melting Points
45.00	Alfa Aesar
44.00	PHYSPROP

diethylene glycol C4H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	-10.20 °C	262.95 K
CSID	13835180	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	106.1204	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	1.11 g/cm³
SMILES	C(COCCO)O
STD InChIKey	MTHSVFCYNBDYFN-UHFFFAOYAK
Melting Points
-10.00	Alfa Aesar
-10.40	PHYSPROP

diethylenetriamine C4H13N3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-38.00 °C	235.15 K
CSID	13835401	H bond acceptors	3	Rule of 5 violations	1
Molecular weight	103.1661	H bond donors	5	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.93 g/cm³
SMILES	C(CNCCN)N
STD InChIKey	RPNUMPOLZDHAAY-UHFFFAOYAH
Melting Points
-40.00	Alfa Aesar
-35.00	Oxford University MSDS
-39.00	PHYSPROP

diethylsilane C4H12Si^{3, 64}

mp °C	source
Compound Data
Melting point	-133.15 °C	140.00 K
CSID	61632	H bond acceptors	0	Rule of 5 violations	NA
Molecular weight	88.2236	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.00 g/cm³
SMILES	CC[SiH2]CC
STD InChIKey	UCXUKTLCVSGCNR-UHFFFAOYAD
Melting Points
-132.00	Alfa Aesar
-134.30	PHYSPROP

diethylsulfone C4H10O2S^{3, 64}

mp °C	source
Compound Data
Melting point	72.75 °C	345.90 K
CSID	62226	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	122.186	H bond donors	0	ACD/LogP	-0.13
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.06 g/cm³
SMILES	O=S(=O)(CC)CC
STD InChIKey	MBDUIEKYVPVZJH-UHFFFAOYAH
Melting Points
72.00	Alfa Aesar
73.50	PHYSPROP

diflunisal C13H8F2O3^{32, 35, 44, 56, 64}

mp °C	source
Compound Data
Melting point	213.50 °C	486.65 K
CSID	2951	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	250.1976	H bond donors	2	ACD/LogP	4.44
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.44 g/cm³
SMILES	O=C(O)c1cc(ccc1O)c2ccc(F)cc2F
STD InChIKey	HUPFGZXOMWLGNK-UHFFFAOYAE
Melting Points
215.50	DrugBank
215.50	EPISuite-ChemSpider
210.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
210.50	Merck Index
215.50	PHYSPROP

diglycolic acid C4H6O5^{3, 64}

mp °C	source
Compound Data
Melting point	145.50 °C	418.65 K
CSID	7797	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	134.0874	H bond donors	2	ACD/LogP	-2.09
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.49 g/cm³
SMILES	O=C(O)COCC(=O)O
STD InChIKey	QEVGZEDELICMKH-UHFFFAOYAA
Melting Points
143.00	Alfa Aesar
148.00	PHYSPROP

diglyme C6H14O3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-65.33 °C	207.82 K
CSID	13839575	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	134.1736	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.91 g/cm³
SMILES	COCCOCCOC
STD InChIKey	SBZXBUIDTXKZTM-UHFFFAOYAG
Melting Points
-64.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-64.00	Alfa Aesar
-68.00	PHYSPROP

dihydrobenzofuran C8H8O^{3, 64}

mp °C	source
Compound Data
Melting point	-21.25 °C	251.90 K
CSID	21106522	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	120.1485	H bond donors	0	ACD/LogP	2.14
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.10 g/cm³
SMILES	c1cccc2OCCc12
STD InChIKey	HBEDSQVIWPRPAY-UHFFFAOYAI
Melting Points
-21.00	Alfa Aesar
-21.50	PHYSPROP

diiodomethane CH2I2^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	5.78 °C	278.92 K
CSID	6106	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	267.8355	H bond donors	0	ACD/LogP	2.30
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	3.24 g/cm³
SMILES	ICI
STD InChIKey	NZZFYRREKKOMAT-UHFFFAOYAO
Melting Points
6.00	Alfa Aesar
6.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
5.00	Oxford University MSDS
6.10	PHYSPROP

diisobutylamine C8H19N^{3, 64}

mp °C	source
Compound Data
Melting point	-75.25 °C	197.90 K
CSID	7794	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	129.2432	H bond donors	1	ACD/LogP	2.39
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.76 g/cm³
SMILES	N(CC(C)C)CC(C)C
STD InChIKey	NJBCRXCAPCODGX-UHFFFAOYAJ
Melting Points
-77.00	Alfa Aesar
-73.50	PHYSPROP

diisopropyl ether C6H14O^{4, 64}

mp °C	source
Compound Data
Melting point	-86.40 °C	186.75 K
CSID	7626	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	102.1748	H bond donors	0	ACD/LogP	1.68
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.76 g/cm³
SMILES	O(C(C)C)C(C)C
STD InChIKey	ZAFNJMIOTHYJRJ-UHFFFAOYAC
Melting Points
-86.00	American Petroleum Institute. Research Project 44; Selected ...
-86.80	PHYSPROP

diisopropylethylamine C8H19N^{3, 61}

mp °C	source
Compound Data
Melting point	-48.00 °C	225.15 K
CSID	73565	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	129.2432	H bond donors	0	ACD/LogP	2.35
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.77 g/cm³
SMILES	N(C(C)C)(C(C)C)CC
STD InChIKey	JGFZNNIVVJXRND-UHFFFAOYAV
Melting Points
-46.00	Alfa Aesar
-50.00	Oxford University MSDS

dimethoate C5H12NO3PS2^{61, 64}

mp °C	source
Compound Data
Melting point	51.75 °C	324.90 K
CSID	2973	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	229.2574	H bond donors	1	ACD/LogP	0.48
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.30 g/cm³
SMILES	O=C(NC)CSP(=S)(OC)OC
STD InChIKey	MCWXGJITAZMZEV-UHFFFAOYAB
Melting Points
51.50	Oxford University MSDS
52.00	PHYSPROP

dimethoxymethane C3H8O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-104.95 °C	168.20 K
CSID	13837190	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	76.0944	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.84 g/cm³
SMILES	COCOC
STD InChIKey	NKDDWNXOKDWJAK-UHFFFAOYAE
Melting Points
-105.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-105.00	Alfa Aesar
-105.00	Oxford University MSDS
-104.80	PHYSPROP

dimethyl 1,10-decanedicarboxylate C14H26O4^{3, 64}

mp °C	source
Compound Data
Melting point	30.95 °C	304.10 K
CSID	67007	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	258.3538	H bond donors	0	ACD/LogP	3.85
Phase 25 °C	solid	Rotatable bonds	13	Predicted density	0.97 g/cm³
SMILES	O=C(OC)CCCCCCCCCCC(=O)OC
STD InChIKey	IZMOTZDBVPMOFE-UHFFFAOYAP
Melting Points
30.00	Alfa Aesar
31.90	PHYSPROP

dimethyl adipate C8H14O4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	8.57 °C	281.72 K
CSID	11824	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	174.1944	H bond donors	0	ACD/LogP	1.03
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	1.04 g/cm³
SMILES	O=C(OC)CCCCC(=O)OC
STD InChIKey	UDSFAEKRVUSQDD-UHFFFAOYAJ
Melting Points
8.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
8.00	Alfa Aesar
8.00	Oxford University MSDS
10.30	PHYSPROP

dimethyl carbonate C3H6O3^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	2.75 °C	275.90 K
CSID	11526	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	90.0779	H bond donors	0	ACD/LogP	0.07
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.02 g/cm³
SMILES	COC(=O)OC
STD InChIKey	IEJIGPNLZYLLBP-UHFFFAOYAC
Melting Points
3.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
4.00	Alfa Aesar
1.00	Oxford University MSDS
3.00	PHYSPROP

dimethyl ether C2H6O^{61, 64}

mp °C	source
Compound Data
Melting point	-139.75 °C	133.40 K
CSID	7956	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	46.0684	H bond donors	0	ACD/LogP	0.02
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.68 g/cm³
SMILES	COC
STD InChIKey	LCGLNKUTAGEVQW-UHFFFAOYAU
Melting Points
-138.00	Oxford University MSDS
-141.50	PHYSPROP

dimethyl isophthalate C10H10O4^{3, 64}

mp °C	source
Compound Data
Melting point	68.25 °C	341.40 K
CSID	14360	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	194.184	H bond donors	0	ACD/LogP	2.45
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.18 g/cm³
SMILES	O=C(OC)c1cccc(C(=O)OC)c1
STD InChIKey	VNGOYPQMJFJDLV-UHFFFAOYAW
Melting Points
69.00	Alfa Aesar
67.50	PHYSPROP

dimethyl itaconate C7H10O4^{3, 64}

mp °C	source
Compound Data
Melting point	37.00 °C	310.15 K
CSID	62453	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	158.1519	H bond donors	0	ACD/LogP	0.62
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.08 g/cm³
SMILES	COC(=O)CC(=C)C(=O)OC
STD InChIKey	ZWWQRMFIZFPUAA-UHFFFAOYAN
Melting Points
36.00	Alfa Aesar
38.00	PHYSPROP

dimethyl malonate C5H8O4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-61.98 °C	211.17 K
CSID	21106102	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	132.1146	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.12 g/cm³
SMILES	COC(=O)CC(=O)OC
STD InChIKey	BEPAFCGSDWSTEL-UHFFFAOYAJ
Melting Points
-62.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-62.00	Alfa Aesar
-62.00	Oxford University MSDS
-61.90	PHYSPROP

dimethyl oxalate C4H6O4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	52.77 °C	325.92 K
CSID	10649	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	118.088	H bond donors	0	ACD/LogP	-0.34
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.16 g/cm³
SMILES	O=C(OC)C(=O)OC
STD InChIKey	LOMVENUNSWAXEN-UHFFFAOYAF
Melting Points
52.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
52.00	Alfa Aesar
54.30	PHYSPROP
Values not used in calculating the average melting point
-54.00	Oxford University MSDS¹
1. inverted sign JCB

dimethyl parathion C8H10NO5PS^{61, 64}

mp °C	source
Compound Data
Melting point	35.75 °C	308.90 K
CSID	3987	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	263.2075	H bond donors	0	ACD/LogP	2.78
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.41 g/cm³
SMILES	S=P(Oc1ccc(cc1)[N+]([O-])=O)(OC)OC
STD InChIKey	RLBIQVVOMOPOHC-UHFFFAOYAW
Melting Points
36.00	Oxford University MSDS
35.50	PHYSPROP

dimethyl phthalate C10H10O4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	3.62 °C	276.77 K
CSID	13837329	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	194.184	H bond donors	0	ACD/LogP	1.64
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.18 g/cm³
SMILES	O=C(OC)c1ccccc1C(=O)OC
STD InChIKey	NIQCNGHVCWTJSM-UHFFFAOYAF
Melting Points
2.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
5.00	Alfa Aesar
2.00	Oxford University MSDS
5.50	PHYSPROP

dimethyl succinate C6H10O4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	19.12 °C	292.27 K
CSID	13848341	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	146.1412	H bond donors	0	ACD/LogP	0.20
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	1.09 g/cm³
SMILES	O=C(OC)CCC(=O)OC
STD InChIKey	MUXOBHXGJLMRAB-UHFFFAOYAP
Melting Points
19.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
19.00	Alfa Aesar
19.50	Oxford University MSDS
19.00	PHYSPROP

dimethyl sulfate C2H6O4S^{61, 64}

mp °C	source
Compound Data
Melting point	-29.50 °C	243.65 K
CSID	6252	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	126.1316	H bond donors	0	ACD/LogP	0.12
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.32 g/cm³
SMILES	COS(=O)(=O)OC
STD InChIKey	VAYGXNSJCAHWJZ-UHFFFAOYAK
Melting Points
-32.00	Oxford University MSDS
-27.00	PHYSPROP

dimethyl sulfone C2H6O2S^{3, 61, 64}

mp °C	source
Compound Data
Melting point	109.33 °C	382.48 K
CSID	5978	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	94.1328	H bond donors	0	ACD/LogP	-1.19
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.14 g/cm³
SMILES	O=S(=O)(C)C
STD InChIKey	HHVIBTZHLRERCL-UHFFFAOYAG
Melting Points
110.00	Alfa Aesar
109.00	Oxford University MSDS
109.00	PHYSPROP

dimethyl sulfoxide C2H6OS^{2, 3, 32, 61, 64}

mp °C	source
Compound Data
Melting point	18.28 °C	291.43 K
CSID	659	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	78.1334	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.10 g/cm³
SMILES	CS(=O)C
STD InChIKey	IAZDPXIOMUYVGZ-UHFFFAOYAR
Melting Points
18.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
18.00	Alfa Aesar
18.50	DrugBank
18.40	Oxford University MSDS
18.50	PHYSPROP

dimethyl terephthalate C10H10O4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	141.25 °C	414.40 K
CSID	13863300	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	194.184	H bond donors	0	ACD/LogP	2.47
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.18 g/cm³
SMILES	O=C(OC)c1ccc(cc1)C(=O)OC
STD InChIKey	WOZVHXUHUFLZGK-UHFFFAOYAP
Melting Points
141.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
142.00	Alfa Aesar
141.00	Oxford University MSDS
141.00	PHYSPROP

dimethyl tetrachloroterephthalate C10H6Cl4O4^{3, 64}

mp °C	source
Compound Data
Melting point	156.00 °C	429.15 K
CSID	2839	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	331.9642	H bond donors	0	ACD/LogP	3.48
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.56 g/cm³
SMILES	Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl
STD InChIKey	NPOJQCVWMSKXDN-UHFFFAOYAS
Melting Points
157.00	Alfa Aesar
155.00	PHYSPROP

dimethyl-POPOP C26H20N2O2^{3, 61}

mp °C	source
Compound Data
Melting point	233.00 °C	506.15 K
CSID	68961	H bond acceptors	4	Rule of 5 violations	1
Molecular weight	392.4492	H bond donors	0	ACD/LogP	7.37
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.17 g/cm³
SMILES	n1c(c(oc1c4ccc(c2nc(c(o2)c3ccccc3)C)cc4)c5ccccc5)C
STD InChIKey	VLDFXDUAENINOO-UHFFFAOYAN
Melting Points
234.00	Alfa Aesar
232.00	Oxford University MSDS

dimethylamine C2H7N^{31, 61, 64}

mp °C	source
Compound Data
Melting point	-92.07 °C	181.08 K
CSID	654	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	45.0837	H bond donors	1	ACD/LogP	-0.43
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.64 g/cm³
SMILES	N(C)C
STD InChIKey	ROSDSFDQCJNGOL-UHFFFAOYAM
Melting Points
-92.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-92.00	Oxford University MSDS
-92.20	PHYSPROP

diphenic acid C14H10O4^{3, 64}

mp °C	source
Compound Data
Melting point	231.25 °C	504.40 K
CSID	9795	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	242.2268	H bond donors	2	ACD/LogP	1.74
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.35 g/cm³
SMILES	c1ccc(c(c1)c2ccccc2C(=O)O)C(=O)O
STD InChIKey	GWZCCUDJHOGOSO-UHFFFAOYAZ
Melting Points
229.00	Alfa Aesar
233.50	PHYSPROP

diphenolic acid C17H18O4^{3, 64}

mp °C	source
Compound Data
Melting point	172.25 °C	445.40 K
CSID	60518	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	286.3224	H bond donors	3	ACD/LogP	2.89
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.26 g/cm³
SMILES	O=C(O)CCC(c1ccc(O)cc1)(c2ccc(O)cc2)C
STD InChIKey	VKOUCJUTMGHNOR-UHFFFAOYAX
Melting Points
173.00	Alfa Aesar
171.50	PHYSPROP

diphenyl carbonate C13H10O3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	80.33 °C	353.48 K
CSID	7315	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	214.2167	H bond donors	0	ACD/LogP	3.28
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.20 g/cm³
SMILES	O=C(Oc1ccccc1)Oc2ccccc2
STD InChIKey	ROORDVPLFPIABK-UHFFFAOYAY
Melting Points
79.00	Alfa Aesar
79.00	Oxford University MSDS
83.00	PHYSPROP

diphenyl disulfide C12H10S2^{3, 64}

mp °C	source
Compound Data
Melting point	61.00 °C	334.15 K
CSID	12861	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	218.3378	H bond donors	0	ACD/LogP	4.41
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.22 g/cm³
SMILES	c1ccc(cc1)SSc2ccccc2
STD InChIKey	GUUVPOWQJOLRAS-UHFFFAOYAY
Melting Points
60.00	Alfa Aesar
62.00	PHYSPROP

diphenyl ether C12H10O^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	27.45 °C	300.60 K
CSID	7302	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	170.2072	H bond donors	0	ACD/LogP	4.21
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.06 g/cm³
SMILES	O(c1ccccc1)c2ccccc2
STD InChIKey	USIUVYZYUHIAEV-UHFFFAOYAV
Melting Points
28.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
28.00	Alfa Aesar
27.00	Oxford University MSDS
26.80	PHYSPROP

diphenyl phosphoric acid C12H11O4P^{3, 64}

mp °C	source
Compound Data
Melting point	66.75 °C	339.90 K
CSID	12722	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	250.1871	H bond donors	1	ACD/LogP	1.34
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.34 g/cm³
SMILES	O=P(Oc1ccccc1)(Oc2ccccc2)O
STD InChIKey	ASMQGLCHMVWBQR-UHFFFAOYAM
Melting Points
66.00	Alfa Aesar
67.50	PHYSPROP

diphenyl phthalate C20H14O4^{3, 64}

mp °C	source
Compound Data
Melting point	74.00 °C	347.15 K
CSID	6520	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	318.3228	H bond donors	0	ACD/LogP	4.41
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.24 g/cm³
SMILES	O=C(Oc1ccccc1)c3ccccc3C(=O)Oc2ccccc2
STD InChIKey	DWNAQMUDCDVSLT-UHFFFAOYAG
Melting Points
75.00	Alfa Aesar
73.00	PHYSPROP

diphenyl sulfone C12H10O2S^{3, 64}

mp °C	source
Compound Data
Melting point	128.25 °C	401.40 K
CSID	29117	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	218.2716	H bond donors	0	ACD/LogP	2.40
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.23 g/cm³
SMILES	O=S(=O)(c1ccccc1)c2ccccc2
STD InChIKey	KZTYYGOKRVBIMI-UHFFFAOYAU
Melting Points
128.00	Alfa Aesar
128.50	PHYSPROP

diphenyl sulfoxide C12H10OS^{2, 3, 64}

mp °C	source
Compound Data
Melting point	70.73 °C	343.88 K
CSID	13090	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	202.2722	H bond donors	0	ACD/LogP	2.06
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.25 g/cm³
SMILES	O=S(c1ccccc1)c2ccccc2
STD InChIKey	JJHHIJFTHRNPIK-UHFFFAOYAI
Melting Points
70.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
71.00	Alfa Aesar
71.20	PHYSPROP

diphenylacetic acid C14H12O2^{3, 35, 48, 64}

mp °C	source
Compound Data
Melting point	146.75 °C	419.90 K
CSID	8030	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	212.2439	H bond donors	1	ACD/LogP	3.25
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.17 g/cm³
SMILES	O=C(O)C(c1ccccc1)c2ccccc2
STD InChIKey	PYHXGXCGESYPCW-UHFFFAOYAC
Melting Points
147.00	Alfa Aesar
147.00	EPISuite-ChemSpider
146.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
147.00	PHYSPROP

diphenylacetonitrile C14H11N^{3, 64}

mp °C	source
Compound Data
Melting point	74.15 °C	347.30 K
CSID	6576	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	193.2438	H bond donors	0	ACD/LogP	3.30
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.08 g/cm³
SMILES	N#CC(c1ccccc1)c2ccccc2
STD InChIKey	NEBPTMCRLHKPOB-UHFFFAOYAI
Melting Points
74.00	Alfa Aesar
74.30	PHYSPROP

diphenylacetyl chloride C14H11ClO^{3, 64}

mp °C	source
Compound Data
Melting point	54.75 °C	327.90 K
CSID	67212	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	230.6895	H bond donors	0	ACD/LogP	3.96
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.19 g/cm³
SMILES	O=C(Cl)C(c1ccccc1)c2ccccc2
STD InChIKey	MSYLETHDEIJMAF-UHFFFAOYAP
Melting Points
53.00	Alfa Aesar
56.50	PHYSPROP

diphenylacetylene C14H10^{2, 3, 48, 61, 64}

mp °C	source
Compound Data
Melting point	61.10 °C	334.25 K
CSID	9961	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	178.2292	H bond donors	0	ACD/LogP	4.73
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.07 g/cm³
SMILES	c1ccc(cc1)C#Cc2ccccc2
STD InChIKey	JRXXLCKWQFKACW-UHFFFAOYAN
Melting Points
60.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
60.00	Alfa Aesar
63.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
60.00	Oxford University MSDS
62.50	PHYSPROP

diphenylamine C12H11N^{3, 61, 64, 70}

mp °C	source
Compound Data
Melting point	52.98 °C	326.12 K
CSID	11003	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	169.2224	H bond donors	1	ACD/LogP	3.36
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.09 g/cm³
SMILES	c1ccc(cc1)Nc2ccccc2
STD InChIKey	DMBHHRLKUKUOEG-UHFFFAOYAJ
Melting Points
54.00	Alfa Aesar
53.00	Oxford University MSDS
52.90	PHYSPROP
52.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

diphenylcarbamyl chloride C13H10ClNO^{3, 64}

mp °C	source
Compound Data
Melting point	83.50 °C	356.65 K
CSID	59164	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	231.6776	H bond donors	0	ACD/LogP	3.75
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.27 g/cm³
SMILES	O=C(Cl)N(c1ccccc1)c2ccccc2
STD InChIKey	XNBKKRFABABBPM-UHFFFAOYAY
Melting Points
84.00	Alfa Aesar
83.00	PHYSPROP

diphenylmethanol C13H12O^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	66.75 °C	339.90 K
CSID	6770	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	184.2338	H bond donors	1	ACD/LogP	2.74
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.10 g/cm³
SMILES	OC(c1ccccc1)c2ccccc2
STD InChIKey	QILSFLSDHQAZET-UHFFFAOYAG
Melting Points
66.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
66.00	Alfa Aesar
66.00	Oxford University MSDS
69.00	PHYSPROP

diphenylphosphinic acid C12H11O2P^{3, 64}

mp °C	source
Compound Data
Melting point	194.50 °C	467.65 K
CSID	14810	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	218.1883	H bond donors	1	ACD/LogP	1.61
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.25 g/cm³
SMILES	O=P(O)(c1ccccc1)c2ccccc2
STD InChIKey	BEQVQKJCLJBTKZ-UHFFFAOYAV
Melting Points
195.00	Alfa Aesar
194.00	PHYSPROP

disulfiram C10H20N2S4^{3, 44, 61, 64}

mp °C	source
Compound Data
Melting point	70.62 °C	343.77 K
CSID	3005	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	296.5392	H bond donors	0	ACD/LogP	3.82
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.21 g/cm³
SMILES	CCN(CC)C(=S)SSC(=S)N(CC)CC
STD InChIKey	AUZONCFQVSMFAP-UHFFFAOYAF
Melting Points
71.00	Alfa Aesar
70.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
70.00	Oxford University MSDS
71.50	PHYSPROP

dithiocyanomethane C3H2N2S2^{3, 61}

mp °C	source
Compound Data
Melting point	105.50 °C	378.65 K
CSID	21349	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	130.1914	H bond donors	0	ACD/LogP	0.80
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.40 g/cm³
SMILES	N#CSCSC#N
STD InChIKey	JWZXKXIUSSIAMR-UHFFFAOYAO
Melting Points
105.00	Alfa Aesar
106.00	Oxford University MSDS

dithranol C14H10O3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	179.67 °C	452.82 K
CSID	2117	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	226.2274	H bond donors	2	ACD/LogP	4.16
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.42 g/cm³
SMILES	O=C2c1c(O)cccc1Cc3c2c(O)ccc3
STD InChIKey	NUZWLKWWNNJHPT-UHFFFAOYAS
Melting Points
179.00	Alfa Aesar
181.00	Oxford University MSDS
179.00	PHYSPROP

diuron C9H10Cl2N2O^{3, 44, 64, 70}

mp °C	source
Compound Data
Melting point	158.38 °C	431.52 K
CSID	3008	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	233.0945	H bond donors	1	ACD/LogP	2.78
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.37 g/cm³
SMILES	Clc1ccc(NC(=O)N(C)C)cc1Cl
STD InChIKey	XMTQQYYKAHVGBJ-UHFFFAOYAZ
Melting Points
158.00	Alfa Aesar
158.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
158.00	PHYSPROP
159.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

docosane C22H46^{3, 61, 64}

mp °C	source
Compound Data
Melting point	43.80 °C	316.95 K
CSID	11899	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	310.6006	H bond donors	0	ACD/LogP	12.45
Phase 25 °C	solid	Rotatable bonds	19	Predicted density	0.79 g/cm³
SMILES	C(CCCCCCCCCCCCCCCCCC)CCC
STD InChIKey	HOWGUJZVBDQJKV-UHFFFAOYAZ
Melting Points
45.00	Alfa Aesar
42.00	Oxford University MSDS
44.40	PHYSPROP

docosanoic acid C22H44O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	77.67 °C	350.82 K
CSID	7923	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	340.5836	H bond donors	1	ACD/LogP	10.34
Phase 25 °C	solid	Rotatable bonds	20	Predicted density	0.88 g/cm³
SMILES	O=C(O)CCCCCCCCCCCCCCCCCCCCC
STD InChIKey	UKMSUNONTOPOIO-UHFFFAOYAN
Melting Points
76.00	Alfa Aesar
76.00	Oxford University MSDS
81.00	PHYSPROP

dodecane C12H26^{3, 4, 32, 61, 64}

mp °C	source
Compound Data
Melting point	-9.76 °C	263.39 K
CSID	7890	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	170.3348	H bond donors	0	ACD/LogP	7.13
Phase 25 °C	liquid/gas	Rotatable bonds	9	Predicted density	0.75 g/cm³
SMILES	C(CCCCCCCC)CCC
STD InChIKey	SNRUBQQJIBEYMU-UHFFFAOYAS
Melting Points
-10.00	Alfa Aesar
-10.00	American Petroleum Institute. Research Project 44; Selected ...
-9.60	DrugBank
-9.60	Oxford University MSDS
-9.60	PHYSPROP

dodecanedioic acid C12H22O4^{3, 61, 64}

mp °C	source
Compound Data
Melting point	128.67 °C	401.82 K
CSID	12213	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	230.3007	H bond donors	2	ACD/LogP	2.92
Phase 25 °C	solid	Rotatable bonds	11	Predicted density	1.07 g/cm³
SMILES	O=C(O)CCCCCCCCCCC(=O)O
STD InChIKey	TVIDDXQYHWJXFK-UHFFFAOYAC
Melting Points
129.00	Alfa Aesar
129.00	Oxford University MSDS
128.00	PHYSPROP

dodecyl dimethylamine N-oxide C14H31NO^{61, 64}

mp °C	source
Compound Data
Melting point	131.50 °C	404.65 K
CSID	14688	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	229.402	H bond donors	0	ACD/LogP	3.27
Phase 25 °C	solid	Rotatable bonds	11	Predicted density	0.00 g/cm³
SMILES	[O-][N+](CCCCCCCCCCCC)(C)C
STD InChIKey	SYELZBGXAIXKHU-UHFFFAOYAJ
Melting Points
132.50	Oxford University MSDS
130.50	PHYSPROP

dodecyl gallate C19H30O5^{3, 64}

mp °C	source
Compound Data
Melting point	96.75 °C	369.90 K
CSID	13777	H bond acceptors	5	Rule of 5 violations	1
Molecular weight	338.4385	H bond donors	3	ACD/LogP	7.38
Phase 25 °C	solid	Rotatable bonds	16	Predicted density	1.11 g/cm³
SMILES	O=C(OCCCCCCCCCCCC)c1cc(O)c(O)c(O)c1
STD InChIKey	RPWFJAMTCNSJKK-UHFFFAOYAC
Melting Points
97.00	Alfa Aesar
96.50	PHYSPROP

domperidone C22H24ClN5O2^{32, 61, 64}

mp °C	source
Compound Data
Melting point	240.83 °C	513.98 K
CSID	3039	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	425.9113	H bond donors	2	ACD/LogP	4.50
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.34 g/cm³
SMILES	Clc1cc2c(cc1)N(C(=O)N2)C5CCN(CCCN4c3ccccc3NC4=O)CC5
STD InChIKey	FGXWKSZFVQUSTL-UHFFFAOYAW
Melting Points
242.50	DrugBank
237.50	Oxford University MSDS
242.50	PHYSPROP

dotriacontane C32H66^{3, 64}

mp °C	source
Compound Data
Melting point	69.85 °C	343.00 K
CSID	10542	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	450.8664	H bond donors	0	ACD/LogP	17.76
Phase 25 °C	solid	Rotatable bonds	29	Predicted density	0.81 g/cm³
SMILES	C(CCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC
STD InChIKey	QHMGJGNTMQDRQA-UHFFFAOYAV
Melting Points
70.00	Alfa Aesar
69.70	PHYSPROP

duotal C15H14O5^{3, 64}

mp °C	source
Compound Data
Melting point	88.00 °C	361.15 K
CSID	10633	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	274.2687	H bond donors	0	ACD/LogP	2.41
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.21 g/cm³
SMILES	O=C(Oc1ccccc1OC)Oc2ccccc2OC
STD InChIKey	ORUJFMPWKPVXLZ-UHFFFAOYAQ
Melting Points
87.00	Alfa Aesar
89.00	PHYSPROP

epichlorohydrin C3H5ClO^{3, 61, 64, 64, 78}

mp °C	source
Compound Data
Melting point	-57.10 °C	216.05 K
CSID	13837112	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	92.5242	H bond donors	0	ACD/LogP	0.45
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.21 g/cm³
SMILES	ClCC1CO1
STD InChIKey	BRLQWZUYTZBJKN-UHFFFAOYAY
Melting Points
-57.00	Alfa Aesar
-57.20	PHYSPROP
-57.10	WDTrade
Values not used in calculating the average melting point
-26.00	Oxford University MSDS¹
-26.00	PHYSPROP²
1. unlikely to be higher mp than bromo analog at -40C JCB
2. unlikely to be higher mp than bromo analog at -40C JCB

erythrocentaurin C10H8O3^{9, 48, 64}

mp °C	source
Compound Data
Melting point	140.17 °C	413.32 K
CSID	165975	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	176.1687	H bond donors	0	ACD/LogP	0.75
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.30 g/cm³
SMILES	O=Cc1cccc2C(=O)OCCc12
STD InChIKey	TUADBWMDDLWUME-UHFFFAOYAR
Melting Points
140.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
140.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
140.50	PHYSPROP

ethane C2H6^{14, 25, 40, 61, 64, 73, 83}

mp °C	source
Compound Data
Melting point	-183.01 °C	90.14 K
CSID	6084	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	30.069	H bond donors	0	ACD/LogP	1.73
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.49 g/cm³
SMILES	CC
STD InChIKey	OTMSDBZUPAUEDD-UHFFFAOYAK
Melting Points
-183.33	Burnett LJ; Muller BH. Journal of Chemical and Engineering D...
-182.85	Cheric
-182.78	Givens FL; McCormick WD. Journal of Chemical Physics 67(3) 1...
-182.79	PHYSPROP
-183.28	Witt RK; Kemp JD. Journal of the American Chemical Society 5...
Values not used in calculating the average melting point
-172.00	Oxford University MSDS¹
-172.15	Streng AG Journal of Chemical and Engineering Data 16(3) 357...²
1. clearly out of range JCB
2. clearly out of range JCB

ethanethiol C2H6S^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-147.93 °C	125.22 K
CSID	6103	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	62.134	H bond donors	0	ACD/LogP	1.44
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.82 g/cm³
SMILES	CCS
STD InChIKey	DNJIEGIFACGWOD-UHFFFAOYAW
Melting Points
-148.00	Alfa Aesar
-148.00	Oxford University MSDS
-147.80	PHYSPROP

ethanol C2H6O^{4, 28, 32, 56, 61, 61, 64, 72, 81}

mp °C	source
Compound Data
Melting point	-114.13 °C	159.02 K
CSID	682	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	46.0684	H bond donors	1	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.78 g/cm³
SMILES	CCO
STD InChIKey	LFQSCWFLJHTTHZ-UHFFFAOYAB
Melting Points
-114.00	American Petroleum Institute. Research Project 44; Selected ...
-114.14	CRC Handbook of Chemistry and Physics
-114.10	DrugBank
-114.40	Merck Index
-114.00	Oxford University MSDS
-114.10	PHYSPROP
-114.00	Sigma-Aldrich
-114.30	Wikipedia
Values not used in calculating the average melting point
-130.00	Alfa Aesar¹
-144.00	Oxford University MSDS²
1. confirmed error with source JCB
2. clearly out of range JCB

ethofenprox C25H28O3^{61, 64}

mp °C	source
Compound Data
Melting point	36.50 °C	309.65 K
CSID	64377	H bond acceptors	3	Rule of 5 violations	1
Molecular weight	376.488	H bond donors	0	ACD/LogP	7.34
Phase 25 °C	solid	Rotatable bonds	9	Predicted density	1.07 g/cm³
SMILES	O(c1ccccc1)c2cc(ccc2)COCC(c3ccc(OCC)cc3)(C)C
STD InChIKey	YREQHYQNNWYQCJ-UHFFFAOYAW
Melting Points
36.00	Oxford University MSDS
37.00	PHYSPROP

ethoxyethene C4H8O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-115.27 °C	157.88 K
CSID	7732	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	72.1057	H bond donors	0	ACD/LogP	1.04
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.75 g/cm³
SMILES	O(\C=C)CC
STD InChIKey	FJKIXWOMBXYWOQ-UHFFFAOYAE
Melting Points
-115.00	Alfa Aesar
-115.00	Oxford University MSDS
-115.80	PHYSPROP

ethoxymethylenemalononitrile C6H6N2O^{3, 64}

mp °C	source
Compound Data
Melting point	65.50 °C	338.65 K
CSID	60497	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	122.1246	H bond donors	0	ACD/LogP	0.31
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.07 g/cm³
SMILES	N#C/C(C#N)=C\OCC
STD InChIKey	OEICGMPRFOJHKO-UHFFFAOYAG
Melting Points
65.00	Alfa Aesar
66.00	PHYSPROP

ethyl 2-aminobenzoate C9H11NO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	13.75 °C	286.90 K
CSID	21106112	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	165.1891	H bond donors	2	ACD/LogP	2.57
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.13 g/cm³
SMILES	O=C(OCC)c1ccccc1N
STD InChIKey	TWLLPUMZVVGILS-UHFFFAOYAR
Melting Points
14.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
15.00	Alfa Aesar
13.00	Oxford University MSDS
13.00	PHYSPROP

ethyl 2-cyanoacrylate C6H7NO2^{61, 64}

mp °C	source
Compound Data
Melting point	-22.25 °C	250.90 K
CSID	73564	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	125.1253	H bond donors	0	ACD/LogP	0.23
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.05 g/cm³
SMILES	N#C/C(=C)C(=O)OCC
STD InChIKey	FGBJXOREULPLGL-UHFFFAOYAG
Melting Points
-22.00	Oxford University MSDS
-22.50	PHYSPROP

ethyl 2-methylthiazole-4-carboxylate C7H9NO2S^{3, 48}

mp °C	source
Compound Data
Melting point	56.00 °C	329.15 K
CSID	258907	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	171.2169	H bond donors	0	ACD/LogP	1.44
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.20 g/cm³
SMILES	CCOC(=O)c1csc(n1)C
STD InChIKey	QWWPUBQHZFHZSF-UHFFFAOYAZ
Melting Points
55.00	Alfa Aesar
57.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

ethyl 2-nitrobenzoate C9H9NO4^{3, 64}

mp °C	source
Compound Data
Melting point	29.00 °C	302.15 K
CSID	62340	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	195.1721	H bond donors	0	ACD/LogP	2.19
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.25 g/cm³
SMILES	O=[N+]([O-])c1ccccc1C(=O)OCC
STD InChIKey	CPNMAYYYYSWTIV-UHFFFAOYAJ
Melting Points
28.00	Alfa Aesar
30.00	PHYSPROP

ethyl 3-aminopyrazole-4-carboxylate C6H9N3O2^{3, 48}

mp °C	source
Compound Data
Melting point	104.50 °C	377.65 K
CSID	73512	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	155.1546	H bond donors	3	ACD/LogP	0.67
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.32 g/cm³
SMILES	O=C(OCC)c1cnnc1N
STD InChIKey	YPXGHKWOJXQLQU-UHFFFAOYAP
Melting Points
106.00	Alfa Aesar
103.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

ethyl 3-methylpyrazole-5-carboxylate C7H10N2O2^{3, 48, 48}

mp °C	source
Compound Data
Melting point	83.67 °C	356.82 K
CSID	70048	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	154.1665	H bond donors	1	ACD/LogP	1.29
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.17 g/cm³
SMILES	O=C(OCC)c1nnc(c1)C
STD InChIKey	BOTXQJAHRCGJEG-UHFFFAOYAW
Melting Points
82.00	Alfa Aesar
82.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
87.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

ethyl 3-nitrobenzoate C9H9NO4^{3, 64}

mp °C	source
Compound Data
Melting point	44.50 °C	317.65 K
CSID	21106111	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	195.1721	H bond donors	0	ACD/LogP	2.35
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.25 g/cm³
SMILES	O=[N+]([O-])c1cc(ccc1)C(=O)OCC
STD InChIKey	MKBIJCPQTPFQKQ-UHFFFAOYAR
Melting Points
42.00	Alfa Aesar
47.00	PHYSPROP

ethyl 3,4-dimethoxybenzoate C11H14O4^{3, 64}

mp °C	source
Compound Data
Melting point	43.75 °C	316.90 K
CSID	21171999	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	210.2265	H bond donors	0	ACD/LogP	2.59
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.09 g/cm³
SMILES	COc1cc(ccc1OC)C(=O)OCC
STD InChIKey	AYYNUGSDPRDVCH-UHFFFAOYAS
Melting Points
44.00	Alfa Aesar
43.50	PHYSPROP

ethyl 3,5-dinitrobenzoate C9H8N2O6^{3, 64}

mp °C	source
Compound Data
Melting point	93.00 °C	366.15 K
CSID	62468	H bond acceptors	8	Rule of 5 violations	0
Molecular weight	240.1696	H bond donors	0	ACD/LogP	1.91
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.43 g/cm³
SMILES	O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1)C(=O)OCC
STD InChIKey	IBQREHJPMPCXQA-UHFFFAOYAK
Melting Points
92.00	Alfa Aesar
94.00	PHYSPROP

ethyl 4-(dimethylamino)benzoate C11H15NO2^{3, 61}

mp °C	source
Compound Data
Melting point	63.75 °C	336.90 K
CSID	23472	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	193.2423	H bond donors	0	ACD/LogP	3.14
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.06 g/cm³
SMILES	O=C(OCC)c1ccc(N(C)C)cc1
STD InChIKey	FZUGPQWGEGAKET-UHFFFAOYAL
Melting Points
64.00	Alfa Aesar
63.50	Oxford University MSDS

ethyl 4-hydroxybenzoate C9H10O3^{3, 44, 61, 64}

mp °C	source
Compound Data
Melting point	116.75 °C	389.90 K
CSID	13846749	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	166.1739	H bond donors	1	ACD/LogP	2.40
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.17 g/cm³
SMILES	O=C(OCC)c1ccc(O)cc1
STD InChIKey	NUVBSKCKDOMJSU-UHFFFAOYAQ
Melting Points
117.00	Alfa Aesar
116.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
117.00	Oxford University MSDS
117.00	PHYSPROP

ethyl 4-methoxybenzoate C10H12O3^{3, 7, 64}

mp °C	source
Compound Data
Melting point	7.50 °C	280.65 K
CSID	21159425	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	180.2005	H bond donors	0	ACD/LogP	2.80
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.07 g/cm³
SMILES	COc1ccc(cc1)C(=O)OCC
STD InChIKey	FHUODBDRWMIBQP-UHFFFAOYAR
Melting Points
8.00	Alfa Aesar
7.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
7.50	PHYSPROP

ethyl 4-nitrobenzoate C9H9NO4^{2, 3, 64}

mp °C	source
Compound Data
Melting point	57.33 °C	330.48 K
CSID	7177	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	195.1721	H bond donors	0	ACD/LogP	2.33
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.25 g/cm³
SMILES	O=[N+]([O-])c1ccc(C(=O)OCC)cc1
STD InChIKey	PHWSCBWNPZDYRI-UHFFFAOYAV
Melting Points
58.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
57.00	Alfa Aesar
57.00	PHYSPROP

ethyl 5-nitro-2-furoate C7H7NO5^{3, 48}

mp °C	source
Compound Data
Melting point	100.50 °C	373.65 K
CSID	63522	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	185.1342	H bond donors	0	ACD/LogP	0.81
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.34 g/cm³
SMILES	O=C(OCC)c1oc([N+](=O)[O-])cc1
STD InChIKey	JMNXLAQKIHVFIC-UHFFFAOYAA
Melting Points
100.00	Alfa Aesar
101.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

ethyl acetate C4H8O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-83.90 °C	189.25 K
CSID	8525	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	88.1051	H bond donors	0	ACD/LogP	0.71
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.90 g/cm³
SMILES	O=C(OCC)C
STD InChIKey	XEKOWRVHYACXOJ-UHFFFAOYAD
Melting Points
-84.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-84.00	Alfa Aesar
-84.00	Oxford University MSDS
-83.60	PHYSPROP

ethyl acetoacetate C6H10O3^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-43.50 °C	229.65 K
CSID	13865426	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	130.1418	H bond donors	0	ACD/LogP	0.37
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.01 g/cm³
SMILES	CCOC(=O)CC(=O)C
STD InChIKey	XYIBRDXRRQCHLP-UHFFFAOYAP
Melting Points
-43.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-43.00	Alfa Aesar
-43.00	Oxford University MSDS
-45.00	PHYSPROP

ethyl acrylate C5H8O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-71.05 °C	202.10 K
CSID	8490	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	100.1158	H bond donors	0	ACD/LogP	1.30
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.91 g/cm³
SMILES	CCOC(=O)C=C
STD InChIKey	JIGUQPWFLRLWPJ-UHFFFAOYAN
Melting Points
-71.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-71.00	Alfa Aesar
-71.00	Oxford University MSDS
-71.20	PHYSPROP

ethyl benzilate C16H16O3^{3, 64}

mp °C	source
Compound Data
Melting point	32.00 °C	305.15 K
CSID	86894	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	256.2964	H bond donors	1	ACD/LogP	3.54
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.16 g/cm³
SMILES	O=C(OCC)C(O)(c1ccccc1)c2ccccc2
STD InChIKey	AIPVNQQMYPWQSX-UHFFFAOYAG
Melting Points
30.00	Alfa Aesar
34.00	PHYSPROP

ethyl bis(4-chlorophenyl)(hydroxy)acetate C16H14Cl2O3^{61, 64}

mp °C	source
Compound Data
Melting point	36.50 °C	309.65 K
CSID	10085	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	325.1866	H bond donors	1	ACD/LogP	4.73
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.33 g/cm³
SMILES	Clc1ccc(cc1)C(O)(c2ccc(Cl)cc2)C(=O)OCC
STD InChIKey	RAPBNVDSDCTNRC-UHFFFAOYAH
Melting Points
36.00	Oxford University MSDS
37.00	PHYSPROP

ethyl butyrate C6H12O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-94.25 °C	178.90 K
CSID	7475	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	116.1583	H bond donors	0	ACD/LogP	1.80
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.89 g/cm³
SMILES	CCCC(=O)OCC
STD InChIKey	OBNCKNCVKJNDBV-UHFFFAOYAO
Melting Points
-93.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-93.00	Alfa Aesar
-93.00	Oxford University MSDS
-98.00	PHYSPROP

ethyl chloroacetate C4H7ClO2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-24.33 °C	248.82 K
CSID	7465	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	122.5502	H bond donors	0	ACD/LogP	0.94
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.12 g/cm³
SMILES	ClCC(=O)OCC
STD InChIKey	VEUUMBGHMNQHGO-UHFFFAOYAS
Melting Points
-26.00	Alfa Aesar
-26.00	Oxford University MSDS
-21.00	PHYSPROP

ethyl chloroformate C3H5ClO2^{3, 64}

mp °C	source
Compound Data
Melting point	-80.80 °C	192.35 K
CSID	10465	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	108.5236	H bond donors	0	ACD/LogP	1.44
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	ClC(=O)OCC
STD InChIKey	RIFGWPKJUGCATF-UHFFFAOYAX
Melting Points
-81.00	Alfa Aesar
-80.60	PHYSPROP

ethyl cyanoacetate C5H7NO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-22.50 °C	250.65 K
CSID	13856579	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	113.1146	H bond donors	0	ACD/LogP	0.06
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.05 g/cm³
SMILES	N#CCC(=O)OCC
STD InChIKey	ZIUSEGSNTOUIPT-UHFFFAOYAI
Melting Points
-22.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-23.00	Alfa Aesar
-22.50	PHYSPROP

ethyl formate C3H6O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-80.40 °C	192.75 K
CSID	7734	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	74.0785	H bond donors	0	ACD/LogP	0.30
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.91 g/cm³
SMILES	O=COCC
STD InChIKey	WBJINCZRORDGAQ-UHFFFAOYAO
Melting Points
-80.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-81.00	Alfa Aesar
-81.00	Oxford University MSDS
-79.60	PHYSPROP

ethyl furoate C7H8O3^{3, 64}

mp °C	source
Compound Data
Melting point	34.25 °C	307.40 K
CSID	11485	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	140.1366	H bond donors	0	ACD/LogP	1.52
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.11 g/cm³
SMILES	O=C(OCC)c1occc1
STD InChIKey	NHXSTXWKZVAVOQ-UHFFFAOYAN
Melting Points
34.00	Alfa Aesar
34.50	PHYSPROP

ethyl heptanoate C9H18O2^{3, 7, 64}

mp °C	source
Compound Data
Melting point	-66.03 °C	207.12 K
CSID	7509	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	158.238	H bond donors	0	ACD/LogP	3.37
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	0.88 g/cm³
SMILES	O=C(OCC)CCCCCC
STD InChIKey	TVQGDYNRXLTQAP-UHFFFAOYAW
Melting Points
-66.00	Alfa Aesar
-66.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
-66.10	PHYSPROP

ethyl indole-2-carboxylate C11H11NO2^{3, 64}

mp °C	source
Compound Data
Melting point	123.75 °C	396.90 K
CSID	65903	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	189.2105	H bond donors	1	ACD/LogP	3.10
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.21 g/cm³
SMILES	O=C(OCC)c2cc1ccccc1n2
STD InChIKey	QQXQAEWRSVZPJM-UHFFFAOYAR
Melting Points
124.00	Alfa Aesar
123.50	PHYSPROP

ethyl indole-3-acetate C12H13NO2^{3, 64}

mp °C	source
Compound Data
Melting point	43.75 °C	316.90 K
CSID	12523	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	203.2371	H bond donors	1	ACD/LogP	2.42
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.19 g/cm³
SMILES	O=C(OCC)Cc2c1ccccc1nc2
STD InChIKey	HUDBDWIQSIGUDI-UHFFFAOYAQ
Melting Points
43.00	Alfa Aesar
44.50	PHYSPROP

ethyl isobutyrate C6H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	-88.10 °C	185.05 K
CSID	7065	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	116.1583	H bond donors	0	ACD/LogP	1.59
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.88 g/cm³
SMILES	O=C(OCC)C(C)C
STD InChIKey	WDAXFOBOLVPGLV-UHFFFAOYAG
Melting Points
-88.00	Alfa Aesar
-88.20	PHYSPROP

ethyl isovalerate C7H14O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-99.10 °C	174.05 K
CSID	7657	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	130.1849	H bond donors	0	ACD/LogP	2.12
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.88 g/cm³
SMILES	O=C(OCC)CC(C)C
STD InChIKey	PPXUHEORWJQRHJ-UHFFFAOYAE
Melting Points
-99.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-99.00	Alfa Aesar
-99.30	PHYSPROP

ethyl methyl sulfide C3H8S^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-105.97 °C	167.18 K
CSID	11729	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	76.1606	H bond donors	0	ACD/LogP	1.42
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.83 g/cm³
SMILES	S(CC)C
STD InChIKey	WXEHBUMAEPOYKP-UHFFFAOYAC
Melting Points
-106.00	Alfa Aesar
-106.00	American Petroleum Institute. Research Project 44; Selected ...
-105.90	PHYSPROP

ethyl nicotinate C8H9NO2^{3, 64}

mp °C	source
Compound Data
Melting point	8.75 °C	281.90 K
CSID	62402	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	151.1626	H bond donors	0	ACD/LogP	1.41
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.10 g/cm³
SMILES	O=C(OCC)c1cccnc1
STD InChIKey	XBLVHTDFJBKJLG-UHFFFAOYAV
Melting Points
9.00	Alfa Aesar
8.50	PHYSPROP

ethyl octanoate C10H20O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-45.70 °C	227.45 K
CSID	7511	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	172.2646	H bond donors	0	ACD/LogP	3.90
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	0.87 g/cm³
SMILES	O=C(OCC)CCCCCCC
STD InChIKey	YYZUSRORWSJGET-UHFFFAOYAU
Melting Points
-47.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-47.00	Alfa Aesar
-43.10	PHYSPROP

ethyl oxanilate C10H11NO3^{3, 64}

mp °C	source
Compound Data
Melting point	66.25 °C	339.40 K
CSID	66460	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	193.1992	H bond donors	1	ACD/LogP	1.48
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.22 g/cm³
SMILES	O=C(Nc1ccccc1)C(=O)OCC
STD InChIKey	YDGAUBHNAKCSKF-UHFFFAOYAA
Melting Points
67.00	Alfa Aesar
65.50	PHYSPROP

ethyl p-hydroxybenzoate C9H10O3^{70, 72}

mp °C	source
Compound Data
Melting point	115.75 °C	388.90 K
CSID	8127	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	166.1739	H bond donors	1	ACD/LogP	2.40
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.17 g/cm³
SMILES	O=C(OCC)c1ccc(O)cc1
STD InChIKey	NUVBSKCKDOMJSU-UHFFFAOYSA-N
Melting Points
116.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
115.50	Sigma-Aldrich

ethyl p-toluenesulfonate C9H12O3S^{2, 3, 64}

mp °C	source
Compound Data
Melting point	33.50 °C	306.65 K
CSID	6386	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	200.2548	H bond donors	0	ACD/LogP	1.83
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.18 g/cm³
SMILES	O=S(=O)(OCC)c1ccc(cc1)C
STD InChIKey	VRZVPALEJCLXPR-UHFFFAOYAO
Melting Points
34.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
32.00	Alfa Aesar
34.50	PHYSPROP

ethyl phenyl ether C8H10O^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-29.83 °C	243.32 K
CSID	7391	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	122.1644	H bond donors	0	ACD/LogP	2.67
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.94 g/cm³
SMILES	O(c1ccccc1)CC
STD InChIKey	DLRJIFUOBPOJNS-UHFFFAOYAS
Melting Points
-30.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-30.00	Alfa Aesar
-29.50	PHYSPROP

ethyl phenylacetate C10H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	-29.20 °C	243.95 K
CSID	13885245	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	164.2011	H bond donors	0	ACD/LogP	2.50
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.03 g/cm³
SMILES	O=C(Cc1ccccc1)OCC
STD InChIKey	DULCUDSUACXJJC-UHFFFAOYAN
Melting Points
-29.00	Alfa Aesar
-29.40	PHYSPROP

ethyl picolinate C8H9NO2^{3, 64}

mp °C	source
Compound Data
Melting point	1.50 °C	274.65 K
CSID	16377	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	151.1626	H bond donors	0	ACD/LogP	1.03
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.10 g/cm³
SMILES	O=C(OCC)c1ncccc1
STD InChIKey	FQYYIPZPELSLDK-UHFFFAOYAQ
Melting Points
2.00	Alfa Aesar
1.00	PHYSPROP

ethyl pivalate C7H14O2^{3, 64}

mp °C	source
Compound Data
Melting point	-89.75 °C	183.40 K
CSID	18688	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	130.1849	H bond donors	0	ACD/LogP	1.94
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.88 g/cm³
SMILES	O=C(OCC)C(C)(C)C
STD InChIKey	HHEIMYAXCOIQCJ-UHFFFAOYAH
Melting Points
-90.00	Alfa Aesar
-89.50	PHYSPROP

ethyl propionate C5H10O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-73.30 °C	199.85 K
CSID	7463	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	102.1317	H bond donors	0	ACD/LogP	1.24
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.89 g/cm³
SMILES	O=C(OCC)CC
STD InChIKey	FKRCODPIKNYEAC-UHFFFAOYAW
Melting Points
-73.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-73.00	Alfa Aesar
-73.90	PHYSPROP

ethyl propyl ether C5H12O^{4, 64}

mp °C	source
Compound Data
Melting point	-127.25 °C	145.90 K
CSID	11835	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	88.1482	H bond donors	0	ACD/LogP	1.51
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.75 g/cm³
SMILES	O(CC)CCC
STD InChIKey	NVJUHMXYKCUMQA-UHFFFAOYAW
Melting Points
-127.00	American Petroleum Institute. Research Project 44; Selected ...
-127.50	PHYSPROP

ethyl stearate C20H40O2^{3, 64}

mp °C	source
Compound Data
Melting point	34.00 °C	307.15 K
CSID	7830	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	312.5304	H bond donors	0	ACD/LogP	9.21
Phase 25 °C	solid	Rotatable bonds	18	Predicted density	0.86 g/cm³
SMILES	O=C(OCC)CCCCCCCCCCCCCCCCC
STD InChIKey	MVLVMROFTAUDAG-UHFFFAOYAC
Melting Points
35.00	Alfa Aesar
33.00	PHYSPROP

ethyl tetradecanoate C16H32O2^{3, 64}

mp °C	source
Compound Data
Melting point	12.15 °C	285.30 K
CSID	29023	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	256.4241	H bond donors	0	ACD/LogP	7.08
Phase 25 °C	liquid/gas	Rotatable bonds	14	Predicted density	0.86 g/cm³
SMILES	O=C(OCC)CCCCCCCCCCCCC
STD InChIKey	MMKRHZKQPFCLLS-UHFFFAOYAA
Melting Points
12.00	Alfa Aesar
12.30	PHYSPROP

ethyl valerate C7H14O2^{3, 64}

mp °C	source
Compound Data
Melting point	-91.10 °C	182.05 K
CSID	10420	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	130.1849	H bond donors	0	ACD/LogP	2.30
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.88 g/cm³
SMILES	O=C(OCC)CCCC
STD InChIKey	ICMAFTSLXCXHRK-UHFFFAOYAC
Melting Points
-91.00	Alfa Aesar
-91.20	PHYSPROP

ethylamine C2H7N^{61, 64}

mp °C	source
Compound Data
Melting point	-81.10 °C	192.05 K
CSID	6101	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	45.0837	H bond donors	2	ACD/LogP	-0.13
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.69 g/cm³
SMILES	NCC
STD InChIKey	QUSNBJAOOMFDIB-UHFFFAOYAL
Melting Points
-81.00	Oxford University MSDS
-81.20	PHYSPROP

ethylbenzene C8H10^{3, 4, 32, 64}

mp °C	source
Compound Data
Melting point	-94.95 °C	178.20 K
CSID	7219	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	106.165	H bond donors	0	ACD/LogP	3.23
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.87 g/cm³
SMILES	CCc1ccccc1
STD InChIKey	YNQLUTRBYVCPMQ-UHFFFAOYAM
Melting Points
-95.00	Alfa Aesar
-95.00	American Petroleum Institute. Research Project 44; Selected ...
-94.90	DrugBank
-94.90	PHYSPROP

ethylcyclobutane C6H12^{4, 64}

mp °C	source
Compound Data
Melting point	-142.95 °C	130.20 K
CSID	221079	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	84.1595	H bond donors	0	ACD/LogP	3.28
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.78 g/cm³
SMILES	CCC1CCC1
STD InChIKey	NEZRFXZYPAIZAD-UHFFFAOYAY
Melting Points
-143.00	American Petroleum Institute. Research Project 44; Selected ...
-142.90	PHYSPROP

ethylcyclohexane C8H16^{4, 64}

mp °C	source
Compound Data
Melting point	-111.15 °C	162.00 K
CSID	14751	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	112.2126	H bond donors	0	ACD/LogP	4.41
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.78 g/cm³
SMILES	CCC1CCCCC1
STD InChIKey	IIEWJVIFRVWJOD-UHFFFAOYAU
Melting Points
-111.00	American Petroleum Institute. Research Project 44; Selected ...
-111.30	PHYSPROP

ethylcyclopentane C7H14^{4, 64}

mp °C	source
Compound Data
Melting point	-138.20 °C	134.95 K
CSID	14686	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	98.1861	H bond donors	0	ACD/LogP	3.85
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.78 g/cm³
SMILES	CCC1CCCC1
STD InChIKey	IFTRQJLVEBNKJK-UHFFFAOYAM
Melting Points
-138.00	American Petroleum Institute. Research Project 44; Selected ...
-138.40	PHYSPROP

ethylcyclopropane C5H10^{4, 64}

mp °C	source
Compound Data
Melting point	-149.10 °C	124.05 K
CSID	64095	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	70.1329	H bond donors	0	ACD/LogP	2.72
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.77 g/cm³
SMILES	CCC1CC1
STD InChIKey	FOTXAJDDGPYIFU-UHFFFAOYAR
Melting Points
-149.00	American Petroleum Institute. Research Project 44; Selected ...
-149.20	PHYSPROP

ethylene C2H4^{60, 61, 64, 73}

mp °C	source
Compound Data
Melting point	-169.14 °C	104.01 K
CSID	6085	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	28.0532	H bond donors	0	ACD/LogP	1.32
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.48 g/cm³
SMILES	C=C
STD InChIKey	VGGSQFUCUMXWEO-UHFFFAOYAE
Melting Points
-169.20	Oka T; Sato S. Bulletin of the Chemical Society of Japan 42(...
-169.00	Oxford University MSDS
-169.00	PHYSPROP
-169.35	Streng AG Journal of Chemical and Engineering Data 16(3) 357...

ethylene oxide C2H4O^{61, 64}

mp °C	source
Compound Data
Melting point	-111.35 °C	161.80 K
CSID	6114	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	44.0526	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.99 g/cm³
SMILES	C1CO1
STD InChIKey	IAYPIBMASNFSPL-UHFFFAOYAX
Melting Points
-111.00	Oxford University MSDS
-111.70	PHYSPROP

ethylenediamine C2H8N2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	9.87 °C	283.02 K
CSID	13835550	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	60.0983	H bond donors	4	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.87 g/cm³
SMILES	C(CN)N
STD InChIKey	PIICEJLVQHRZGT-UHFFFAOYAH
Melting Points
10.00	Alfa Aesar
8.50	Oxford University MSDS
11.10	PHYSPROP

ethylidenecyclopentane C7H12^{3, 64}

mp °C	source
Compound Data
Melting point	-129.75 °C	143.40 K
CSID	67620	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	96.1702	H bond donors	0	ACD/LogP	3.44
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.91 g/cm³
SMILES	C(=C1/CCCC1)\C
STD InChIKey	VONKRKBGTZDZNV-UHFFFAOYAN
Melting Points
-130.00	Alfa Aesar
-129.50	PHYSPROP

ethylmalonic acid C5H8O4^{3, 64}

mp °C	source
Compound Data
Melting point	113.50 °C	386.65 K
CSID	11263	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	132.1146	H bond donors	2	ACD/LogP	0.32
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.31 g/cm³
SMILES	O=C(O)C(C(=O)O)CC
STD InChIKey	UKFXDFUAPNAMPJ-UHFFFAOYAZ
Melting Points
113.00	Alfa Aesar
114.00	PHYSPROP

ethylphosphonic acid C2H7O3P^{3, 61}

mp °C	source
Compound Data
Melting point	60.75 °C	333.90 K
CSID	177126	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	110.0489	H bond donors	2	ACD/LogP	-1.49
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.36 g/cm³
SMILES	O=P(O)(O)CC
STD InChIKey	GATNOFPXSDHULC-UHFFFAOYAH
Melting Points
60.00	Alfa Aesar
61.50	Oxford University MSDS

eugenol C10H12O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-9.37 °C	263.78 K
CSID	13876103	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	164.2011	H bond donors	1	ACD/LogP	2.20
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.05 g/cm³
SMILES	Oc1ccc(cc1OC)CC=C
STD InChIKey	RRAFCDWBNXTKKO-UHFFFAOYAJ
Melting Points
-10.00	Alfa Aesar
-9.00	Oxford University MSDS
-9.10	PHYSPROP

famotidine C8H15N7O2S3^{9, 32, 44, 64}

mp °C	source
Compound Data
Melting point	163.38 °C	436.52 K
CSID	3208	H bond acceptors	9	Rule of 5 violations	1
Molecular weight	337.4454	H bond donors	8	ACD/LogP	-0.40
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.83 g/cm³
SMILES	O=S(=O)(N=C(N)CCSCc1nc(/N=C(/N)N)sc1)N
STD InChIKey	XUFQPHANEAPEMJ-UHFFFAOYAG
Melting Points
163.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
163.50	DrugBank
163.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
163.50	PHYSPROP

febantel C20H22N4O6S^{9, 48, 64}

mp °C	source
Compound Data
Melting point	129.17 °C	402.32 K
CSID	4514715	H bond acceptors	10	Rule of 5 violations	1
Molecular weight	446.4769	H bond donors	3	ACD/LogP	2.79
Phase 25 °C	solid	Rotatable bonds	9	Predicted density	1.31 g/cm³
SMILES	O=C(OC)N/C(=N\C(=O)OC)Nc2c(cc(Sc1ccccc1)cc2)NC(=O)COC
STD InChIKey	HMCCXLBXIJMERM-UHFFFAOYAA
Melting Points
129.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
129.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
129.50	PHYSPROP

felbamate C11H14N2O4^{9, 32, 48, 64}

mp °C	source
Compound Data
Melting point	151.38 °C	424.52 K
CSID	3214	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	238.2399	H bond donors	4	ACD/LogP	1.20
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.27 g/cm³
SMILES	O=C(OCC(c1ccccc1)COC(=O)N)N
STD InChIKey	WKGXYQFOCVYPAC-UHFFFAOYAJ
Melting Points
151.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
151.50	DrugBank
151.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
152.00	PHYSPROP

fenac C8H5Cl3O2^{61, 64}

mp °C	source
Compound Data
Melting point	158.50 °C	431.65 K
CSID	6546	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	239.4831	H bond donors	1	ACD/LogP	3.10
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.57 g/cm³
SMILES	Clc1c(c(Cl)ccc1Cl)CC(=O)O
STD InChIKey	QZXCCPZJCKEPSA-UHFFFAOYAP
Melting Points
156.00	Oxford University MSDS
161.00	PHYSPROP

fenamic acid C13H11NO2^{3, 64}

mp °C	source
Compound Data
Melting point	185.25 °C	458.40 K
CSID	4233	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	213.2319	H bond donors	2	ACD/LogP	4.41
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.27 g/cm³
SMILES	O=C(O)c2ccccc2Nc1ccccc1
STD InChIKey	ZWJINEZUASEZBH-UHFFFAOYAQ
Melting Points
187.00	Alfa Aesar
183.50	PHYSPROP

fenbufen C16H14O3^{44, 64}

mp °C	source
Compound Data
Melting point	186.05 °C	459.20 K
CSID	3218	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	254.2806	H bond donors	1	ACD/LogP	3.13
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.19 g/cm³
SMILES	O=C(O)CCC(=O)c2ccc(c1ccccc1)cc2
STD InChIKey	ZPAKPRAICRBAOD-UHFFFAOYAO
Melting Points
186.10	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
186.00	PHYSPROP

fenoxycarb C17H19NO4^{44, 64, 64}

mp °C	source
Compound Data
Melting point	53.33 °C	326.48 K
CSID	46739	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	301.3371	H bond donors	1	ACD/LogP	3.83
Phase 25 °C	solid	Rotatable bonds	8	Predicted density	1.15 g/cm³
SMILES	O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2
STD InChIKey	HJUFTIJOISQSKQ-UHFFFAOYAM
Melting Points
53.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
53.00	PHYSPROP
53.50	PHYSPROP

fentanyl C22H28N2O^{9, 48, 64}

mp °C	source
Compound Data
Melting point	84.50 °C	357.65 K
CSID	3228	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	336.4705	H bond donors	0	ACD/LogP	3.89
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.09 g/cm³
SMILES	O=C(N(c1ccccc1)C3CCN(CCc2ccccc2)CC3)CC
STD InChIKey	PJMPHNIQZUBGLI-UHFFFAOYAZ
Melting Points
83.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
83.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
87.50	PHYSPROP

fenthion C10H15O3PS2^{61, 64}

mp °C	source
Compound Data
Melting point	7.25 °C	280.40 K
CSID	3229	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	278.3281	H bond donors	0	ACD/LogP	3.21
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	1.25 g/cm³
SMILES	S=P(OC)(OC)Oc1ccc(SC)c(c1)C
STD InChIKey	PNVJTZOFSHSLTO-UHFFFAOYAH
Melting Points
7.00	Oxford University MSDS
7.50	PHYSPROP

fenuron C9H12N2O^{64, 70, 70}

mp °C	source
Compound Data
Melting point	133.83 °C	406.98 K
CSID	7279	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	164.2044	H bond donors	1	ACD/LogP	0.98
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.12 g/cm³
SMILES	O=C(Nc1ccccc1)N(C)C
STD InChIKey	XXOYNJXVWVNOOJ-UHFFFAOYAE
Melting Points
133.50	PHYSPROP
134.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
134.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

flavone C15H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	98.50 °C	371.65 K
CSID	10230	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	222.2387	H bond donors	0	ACD/LogP	3.56
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.24 g/cm³
SMILES	O=C\1c3c(O/C(=C/1)c2ccccc2)cccc3
STD InChIKey	VHBFFQKBGNRLFZ-UHFFFAOYAG
Melting Points
97.00	Alfa Aesar
100.00	PHYSPROP

fludioxonil C12H6F2N2O2^{44, 64}

mp °C	source
Compound Data
Melting point	199.60 °C	472.75 K
CSID	77916	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	248.185	H bond donors	1	ACD/LogP	3.62
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.55 g/cm³
SMILES	N#Cc3cncc3c1cccc2OC(F)(F)Oc12
STD InChIKey	MUJOIMFVNIBMKC-UHFFFAOYAI
Melting Points
199.40	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
199.80	PHYSPROP

fluometuron C10H11F3N2O^{44, 64}

mp °C	source
Compound Data
Melting point	163.75 °C	436.90 K
CSID	15702	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	232.2023	H bond donors	1	ACD/LogP	2.36
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	O=C(Nc1cc(ccc1)C(F)(F)F)N(C)C
STD InChIKey	RZILCCPWPBTYDO-UHFFFAOYAP
Melting Points
163.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
164.00	PHYSPROP

fluoranthene C16H10^{61, 64, 70}

mp °C	source
Compound Data
Melting point	107.77 °C	380.92 K
CSID	8800	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	202.2506	H bond donors	0	ACD/LogP	5.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.25 g/cm³
SMILES	c1ccc-2c(c1)-c3cccc4c3c2ccc4
STD InChIKey	GVEPBJHOBDJJJI-UHFFFAOYAL
Melting Points
107.50	Oxford University MSDS
107.80	PHYSPROP
108.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

fluorene C13H10^{2, 3, 44, 48, 61, 64, 70}

mp °C	source
Compound Data
Melting point	114.90 °C	388.05 K
CSID	6592	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	166.2185	H bond donors	0	ACD/LogP	4.32
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.12 g/cm³
SMILES	c1ccc-2c(c1)Cc3c2cccc3
STD InChIKey	NIHNNTQXNPWCJQ-UHFFFAOYAW
Melting Points
114.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
115.00	Alfa Aesar
116.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
116.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
116.00	Oxford University MSDS
114.80	PHYSPROP
112.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

fluorescein C20H12O5^{3, 32}

mp °C	source
Compound Data
Melting point	317.50 °C	590.65 K
CSID	15968	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	332.3063	H bond donors	2	ACD/LogP	2.68
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.60 g/cm³
SMILES	c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O
STD InChIKey	GNBHRKFJIUUOQI-UHFFFAOYAZ
Melting Points
320.00	Alfa Aesar
315.00	DrugBank

fluorobenzene C6H5F^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-41.40 °C	231.75 K
CSID	9614	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	96.1023	H bond donors	0	ACD/LogP	2.27
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.03 g/cm³
SMILES	Fc1ccccc1
STD InChIKey	PYLWMHQQBFSUBP-UHFFFAOYAM
Melting Points
-42.00	Alfa Aesar
-40.00	Oxford University MSDS
-42.20	PHYSPROP

fluoroform CHF3^{61, 64}

mp °C	source
Compound Data
Melting point	-157.55 °C	115.60 K
CSID	21106179	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	70.0138	H bond donors	0	ACD/LogP	0.48
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.13 g/cm³
SMILES	FC(F)F
STD InChIKey	XPDWGBQVDMORPB-UHFFFAOYAM
Melting Points
-160.00	Oxford University MSDS
-155.10	PHYSPROP

fluoromethane CH3F^{28, 49, 61, 64}

mp °C	source
Compound Data
Melting point	-142.32 °C	130.83 K
CSID	11148	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	34.0329	H bond donors	0	ACD/LogP	0.51
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.67 g/cm³
SMILES	FC
STD InChIKey	NBVXSUQYWXRMNV-UHFFFAOYAF
Melting Points
-143.30	CRC Handbook of Chemistry and Physics
-141.85	KDB
-141.80	PHYSPROP
Values not used in calculating the average melting point
-115.00	Oxford University MSDS¹
1. clearly out of range and analog trend JCB

flupirtine C15H17FN4O2^{9, 48, 64}

mp °C	source
Compound Data
Melting point	114.50 °C	387.65 K
CSID	48119	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	304.3195	H bond donors	4	ACD/LogP	1.46
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.35 g/cm³
SMILES	Fc1ccc(cc1)CNc2nc(N)c(NC(=O)OCC)cc2
STD InChIKey	JUUFBMODXQKSTD-UHFFFAOYAW
Melting Points
114.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
114.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
115.50	PHYSPROP

formamide CH3NO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	2.18 °C	275.33 K
CSID	693	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	45.0406	H bond donors	2	ACD/LogP	-1.51
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.98 g/cm³
SMILES	O=CN
STD InChIKey	ZHNUHDYFZUAESO-UHFFFAOYAQ
Melting Points
2.00	Alfa Aesar
2.00	Oxford University MSDS
2.55	PHYSPROP

formic acid CH2O2^{3, 35, 51, 64}

mp °C	source
Compound Data
Melting point	8.23 °C	281.38 K
CSID	278	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	46.0254	H bond donors	1	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.16 g/cm³
SMILES	C(=O)O
STD InChIKey	BDAGIHXWWSANSR-UHFFFAOYAT
Melting Points
8.00	Alfa Aesar
8.30	EPISuite-ChemSpider
8.32	Kohler F; Atrops H; Kalali H; Libermann E; Wilhelm E; Ratkov...
8.30	PHYSPROP

formic acid hydrazide CH4N2O^{3, 64}

mp °C	source
Compound Data
Melting point	56.00 °C	329.15 K
CSID	11728	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	60.0553	H bond donors	3	ACD/LogP	-2.05
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.09 g/cm³
SMILES	O=CNN
STD InChIKey	XZBIXDPGRMLSTC-UHFFFAOYAQ
Melting Points
57.00	Alfa Aesar
55.00	PHYSPROP

fragivil C17H14O3^{9, 48, 64}

mp °C	source
Compound Data
Melting point	124.10 °C	397.25 K
CSID	224468	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	266.2913	H bond donors	1	ACD/LogP	4.31
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.23 g/cm³
SMILES	O=C(c1c2ccccc2oc1CC)c3ccc(O)cc3
STD InChIKey	RFRXIWQYSOIBDI-UHFFFAOYAV
Melting Points
124.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
124.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
124.30	PHYSPROP

fthalide C8H2Cl4O2^{48, 64}

mp °C	source
Compound Data
Melting point	208.75 °C	481.90 K
CSID	31144	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	271.9123	H bond donors	0	ACD/LogP	2.73
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.77 g/cm³
SMILES	O=C1OCc2c1c(Cl)c(Cl)c(Cl)c2Cl
STD InChIKey	NMWKWBPNKPGATC-UHFFFAOYAH
Melting Points
208.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
209.50	PHYSPROP

furan C4H4O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-85.40 °C	187.75 K
CSID	7738	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	68.074	H bond donors	0	ACD/LogP	1.74
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.94 g/cm³
SMILES	c1ccoc1
STD InChIKey	YLQBMQCUIZJEEH-UHFFFAOYAC
Melting Points
-85.00	Alfa Aesar
-85.60	Oxford University MSDS
-85.60	PHYSPROP

furosemide C12H11ClN2O5S^{16, 26, 29, 32, 33, 35, 44, 64, 71, 72, 72}

mp °C	source
Compound Data
Melting point	205.75 °C	478.90 K
CSID	3322	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	330.7441	H bond donors	4	ACD/LogP	3.10
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.61 g/cm³
SMILES	O=S(=O)(N)c1c(Cl)cc(c(C(=O)O)c1)NCc2occc2
STD InChIKey	ZZUFCTLCJUWOSV-UHFFFAOYAU
Melting Points
206.00	CasLab
208.00	Crystal Growth and Design
206.00	DrugBank
204.00	ElephantCare
204.50	Shin S; Kim J. International Journal of Pharmaceutics 251(1-...
206.00	Sigma-Aldrich
Values not used in calculating the average melting point
220.00	ConvaChem¹
295.00	EPISuite-ChemSpider²
295.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...³
295.00	PHYSPROP⁴
220.00	Sigma-Aldrich⁵
1. only one value here while many cluster around 206C JCB
2. only one value here while many cluster around 206C JCB
3. only one value here while many cluster around 206C JCB
4. only one value here while many cluster around 206C JCB
5. only one value here while many cluster around 206C JCB

gemfibrozil C15H22O3^{9, 48, 64}

mp °C	source
Compound Data
Melting point	61.33 °C	334.48 K
CSID	3345	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	250.3334	H bond donors	1	ACD/LogP	4.39
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.04 g/cm³
SMILES	O=C(O)C(C)(C)CCCOc1cc(ccc1C)C
STD InChIKey	HEMJJKBWTPKOJG-UHFFFAOYAS
Melting Points
61.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
61.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
62.00	PHYSPROP

genistein C15H10O5^{3, 32}

mp °C	source
Compound Data
Melting point	300.75 °C	573.90 K
CSID	4444448	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	270.2369	H bond donors	3	ACD/LogP	2.96
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.55 g/cm³
SMILES	Oc1ccc(cc1)C\3=C\Oc2cc(O)cc(O)c2C/3=O
STD InChIKey	TZBJGXHYKVUXJN-UHFFFAOYAH
Melting Points
300.00	Alfa Aesar
301.50	DrugBank

glutaric acid C5H8O4^{3, 61, 64}

mp °C	source
Compound Data
Melting point	97.10 °C	370.25 K
CSID	723	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	132.1146	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.32 g/cm³
SMILES	C(CC(=O)O)CC(=O)O
STD InChIKey	JFCQEDHGNNZCLN-UHFFFAOYAU
Melting Points
97.00	Alfa Aesar
96.50	Oxford University MSDS
97.80	PHYSPROP

glyburide C23H28ClN3O5S^{3, 9, 32, 64}

mp °C	source
Compound Data
Melting point	170.12 °C	443.27 K
CSID	3368	H bond acceptors	8	Rule of 5 violations	0
Molecular weight	494.0035	H bond donors	3	ACD/LogP	3.75
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.36 g/cm³
SMILES	O=C(NC1CCCCC1)NS(=O)(=O)c2ccc(cc2)CCNC(=O)c3cc(Cl)ccc3OC
STD InChIKey	ZNNLBTZKUZBEKO-UHFFFAOYAK
Melting Points
173.00	Alfa Aesar
169.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
169.50	DrugBank
169.00	PHYSPROP

glycerol C3H8O3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	18.00 °C	291.15 K
CSID	733	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	92.0938	H bond donors	3	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	1.30 g/cm³
SMILES	C(C(CO)O)O
STD InChIKey	PEDCQBHIVMGVHV-UHFFFAOYAF
Melting Points
18.00	Alfa Aesar
17.80	Oxford University MSDS
18.20	PHYSPROP

glycerol tripalmitate C51H98O6^{3, 64}

mp °C	source
Compound Data
Melting point	64.25 °C	337.40 K
CSID	10674	H bond acceptors	6	Rule of 5 violations	2
Molecular weight	807.3202	H bond donors	0	ACD/LogP	22.08
Phase 25 °C	solid	Rotatable bonds	50	Predicted density	0.92 g/cm³
SMILES	O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
STD InChIKey	PVNIQBQSYATKKL-UHFFFAOYAV
Melting Points
62.00	Alfa Aesar
66.50	PHYSPROP

glycolic acid C2H4O3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	78.83 °C	351.98 K
CSID	737	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	76.0514	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.42 g/cm³
SMILES	C(C(=O)O)O
STD InChIKey	AEMRFAOFKBGASW-UHFFFAOYAR
Melting Points
77.00	Alfa Aesar
80.00	Oxford University MSDS
79.50	PHYSPROP

glycolophenone C8H8O2^{2, 3, 17, 59, 64}

mp °C	source
Compound Data
Melting point	5.17 °C	278.32 K
CSID	61765	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	136.1479	H bond donors	1	ACD/LogP	0.44
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.15 g/cm³
SMILES	O=C(c1ccccc1)CO
STD InChIKey	ZWVHTXAYIKBMEE-UHFFFAOYAZ
Melting Points
6.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
4.50	Alfa Aesar
5.00	ChemBlink
Values not used in calculating the average melting point
28.00	NIST Web Book¹
90.00	PHYSPROP²
1. clearly out of range JCB
2. clearly out of range JCB

glymidine C13H15N3O4S^{9, 64}

mp °C	source
Compound Data
Melting point	152.50 °C	425.65 K
CSID	9190	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	309.3409	H bond donors	1	ACD/LogP	1.05
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.35 g/cm³
SMILES	O=S(=O)(Nc1ncc(OCCOC)cn1)c2ccccc2
STD InChIKey	QFWPJPIVLCBXFJ-UHFFFAOYAT
Melting Points
152.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
153.00	PHYSPROP

guaiacol C7H8O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	29.50 °C	302.65 K
CSID	447	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	124.1372	H bond donors	1	ACD/LogP	1.34
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.11 g/cm³
SMILES	COc1ccccc1O
STD InChIKey	LHGVFZTZFXWLCP-UHFFFAOYAI
Melting Points
28.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
30.00	Alfa Aesar
28.00	Oxford University MSDS
32.00	PHYSPROP

halazepam C17H12ClF3N2O^{9, 48, 64}

mp °C	source
Compound Data
Melting point	164.33 °C	437.48 K
CSID	29343	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	352.7382	H bond donors	0	ACD/LogP	4.22
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.37 g/cm³
SMILES	FC(F)(F)CN1C(=O)C/N=C(\c2cc(Cl)ccc12)c3ccccc3
STD InChIKey	WYCLKVQLVUQKNZ-UHFFFAOYAZ
Melting Points
164.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
164.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
165.00	PHYSPROP

haloperidol C21H23ClFNO2^{9, 32, 35, 44, 48, 64}

mp °C	source
Compound Data
Melting point	149.87 °C	423.02 K
CSID	3438	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	375.8642	H bond donors	1	ACD/LogP	3.76
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.24 g/cm³
SMILES	c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)F
STD InChIKey	LNEPOXFFQSENCJ-UHFFFAOYAL
Melting Points
148.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
151.50	DrugBank
151.50	EPISuite-ChemSpider
148.70	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
148.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
151.50	PHYSPROP

henicosane C21H44^{3, 61, 64}

mp °C	source
Compound Data
Melting point	40.17 °C	313.32 K
CSID	11897	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	296.5741	H bond donors	0	ACD/LogP	11.91
Phase 25 °C	solid	Rotatable bonds	18	Predicted density	0.79 g/cm³
SMILES	C(CCCCCCCCCCCCCCCCCC)CC
STD InChIKey	FNAZRRHPUDJQCJ-UHFFFAOYAL
Melting Points
41.00	Alfa Aesar
39.00	Oxford University MSDS
40.50	PHYSPROP

heptabarbital C13H18N2O3^{9, 32, 44, 48, 64}

mp °C	source
Compound Data
Melting point	174.20 °C	447.35 K
CSID	10081	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	250.2936	H bond donors	2	ACD/LogP	2.18
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	O=C1NC(=O)NC(=O)C1(/C2=C/CCCCC2)CC
STD InChIKey	PAZQYDJGLKSCSI-UHFFFAOYAO
Melting Points
174.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
174.00	DrugBank
175.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
174.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
174.00	PHYSPROP

heptacosane C27H56^{3, 64}

mp °C	source
Compound Data
Melting point	59.25 °C	332.40 K
CSID	11146	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	380.7335	H bond donors	0	ACD/LogP	15.10
Phase 25 °C	solid	Rotatable bonds	24	Predicted density	0.80 g/cm³
SMILES	C(CCCCCCCCCCCCCCCCCCCCC)CCCCC
STD InChIKey	BJQWYEJQWHSSCJ-UHFFFAOYAK
Melting Points
59.00	Alfa Aesar
59.50	PHYSPROP

heptadecane C17H36^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	21.75 °C	294.90 K
CSID	11892	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	240.4677	H bond donors	0	ACD/LogP	9.79
Phase 25 °C	liquid/gas	Rotatable bonds	14	Predicted density	0.78 g/cm³
SMILES	CCCCCCCCCCCCCCCCC
STD InChIKey	NDJKXXJCMXVBJW-UHFFFAOYAV
Melting Points
22.00	Alfa Aesar
22.00	American Petroleum Institute. Research Project 44; Selected ...
21.00	Oxford University MSDS
22.00	PHYSPROP

heptadecanoic acid C17H34O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	60.77 °C	333.92 K
CSID	10033	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	270.4507	H bond donors	1	ACD/LogP	7.68
Phase 25 °C	solid	Rotatable bonds	15	Predicted density	0.89 g/cm³
SMILES	O=C(O)CCCCCCCCCCCCCCCC
STD InChIKey	KEMQGTRYUADPNZ-UHFFFAOYAT
Melting Points
61.00	Alfa Aesar
60.00	Oxford University MSDS
61.30	PHYSPROP

heptafluorobutyric acid C4HF7O2^{3, 64}

mp °C	source
Compound Data
Melting point	-17.75 °C	255.40 K
CSID	9394	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	214.0384	H bond donors	1	ACD/LogP	3.93
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.68 g/cm³
SMILES	FC(F)(C(F)(F)C(=O)O)C(F)(F)F
STD InChIKey	YPJUNDFVDDCYIH-UHFFFAOYAI
Melting Points
-18.00	Alfa Aesar
-17.50	PHYSPROP

heptanal C7H14O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-43.08 °C	230.07 K
CSID	7838	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	114.1855	H bond donors	0	ACD/LogP	2.50
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.81 g/cm³
SMILES	O=CCCCCCC
STD InChIKey	FXHGMKSSBGDXIY-UHFFFAOYAJ
Melting Points
-43.00	Alfa Aesar
-43.00	American Petroleum Institute. Research Project 44; Selected ...
-43.00	Oxford University MSDS
-43.30	PHYSPROP

heptane C7H16^{3, 4, 59, 61, 64}

mp °C	source
Compound Data
Melting point	-90.84 °C	182.31 K
CSID	8560	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	100.2019	H bond donors	0	ACD/LogP	4.27
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.69 g/cm³
SMILES	CCCCCCC
STD InChIKey	IMNFDUFMRHMDMM-UHFFFAOYAU
Melting Points
-91.00	Alfa Aesar
-91.00	American Petroleum Institute. Research Project 44; Selected ...
-90.59	NIST Web Book
-91.00	Oxford University MSDS
-90.60	PHYSPROP

heptanenitrile C7H13N^{3, 31}

mp °C	source
Compound Data
Melting point	-63.50 °C	209.65 K
CSID	11866	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	111.1848	H bond donors	0	ACD/LogP	2.21
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.81 g/cm³
SMILES	N#CCCCCCC
STD InChIKey	SDAXRHHPNYTELL-UHFFFAOYAT
Melting Points
-64.00	Alfa Aesar
-63.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...

heptanoic acid C7H14O2^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-7.62 °C	265.52 K
CSID	7803	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	130.1849	H bond donors	1	ACD/LogP	2.37
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.94 g/cm³
SMILES	O=C(O)CCCCCC
STD InChIKey	MNWFXJYAOYHMED-UHFFFAOYAP
Melting Points
-8.00	Alfa Aesar
-6.00	American Petroleum Institute. Research Project 44; Selected ...
-9.00	Oxford University MSDS
-7.50	PHYSPROP

heptanoyl chloride C7H13ClO^{3, 64}

mp °C	source
Compound Data
Melting point	-83.90 °C	189.25 K
CSID	16383	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	148.6305	H bond donors	0	ACD/LogP	3.11
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.97 g/cm³
SMILES	ClC(=O)CCCCCC
STD InChIKey	UCVODTZQZHMTPN-UHFFFAOYAG
Melting Points
-84.00	Alfa Aesar
-83.80	PHYSPROP

heptylcyclohexane C13H26^{4, 64}

mp °C	source
Compound Data
Melting point	-30.50 °C	242.65 K
CSID	20521	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	182.3455	H bond donors	0	ACD/LogP	7.07
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.80 g/cm³
SMILES	C(CCC1CCCCC1)CCCC
STD InChIKey	MSTLSCNJAHAQNU-UHFFFAOYAB
Melting Points
-31.00	American Petroleum Institute. Research Project 44; Selected ...
-30.00	PHYSPROP

hexabromobenzene C6Br6^{61, 64}

mp °C	source
Compound Data
Melting point	326.50 °C	599.65 K
CSID	6639	H bond acceptors	0	Rule of 5 violations	2
Molecular weight	551.4882	H bond donors	0	ACD/LogP	5.85
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	2.96 g/cm³
SMILES	Brc1c(Br)c(Br)c(Br)c(Br)c1Br
STD InChIKey	CAYGQBVSOZLICD-UHFFFAOYAA
Melting Points
327.00	Oxford University MSDS
326.00	PHYSPROP

hexachlorobenzene C6Cl6^{44, 61, 64, 70, 70}

mp °C	source
Compound Data
Melting point	230.16 °C	503.31 K
CSID	8067	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	284.7822	H bond donors	0	ACD/LogP	5.75
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.77 g/cm³
SMILES	c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl
STD InChIKey	CKAPSXZOOQJIBF-UHFFFAOYAV
Melting Points
231.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
228.00	Oxford University MSDS
231.80	PHYSPROP
230.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
230.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

hexachlorophene C13H6Cl6O2^{61, 64}

mp °C	source
Compound Data
Melting point	165.25 °C	438.40 K
CSID	3472	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	406.9035	H bond donors	2	ACD/LogP	7.20
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.71 g/cm³
SMILES	Clc1c(c(O)c(Cl)cc1Cl)Cc2c(O)c(Cl)cc(Cl)c2Cl
STD InChIKey	ACGUYXCXAPNIKK-UHFFFAOYAL
Melting Points
164.00	Oxford University MSDS
166.50	PHYSPROP

hexachloropropene C3Cl6^{3, 64}

mp °C	source
Compound Data
Melting point	-72.95 °C	200.20 K
CSID	15113	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	248.7501	H bond donors	0	ACD/LogP	6.08
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.78 g/cm³
SMILES	Cl/C(Cl)=C(/Cl)C(Cl)(Cl)Cl
STD InChIKey	VFDYKPARTDCDCU-UHFFFAOYAH
Melting Points
-73.00	Alfa Aesar
-72.90	PHYSPROP

hexacosane C26H54^{3, 64}

mp °C	source
Compound Data
Melting point	56.70 °C	329.85 K
CSID	11901	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	366.707	H bond donors	0	ACD/LogP	14.57
Phase 25 °C	solid	Rotatable bonds	23	Predicted density	0.80 g/cm³
SMILES	C(CCCCCCCCCCCCCCCCCCCC)CCCCC
STD InChIKey	HMSWAIKSFDFLKN-UHFFFAOYAN
Melting Points
57.00	Alfa Aesar
56.40	PHYSPROP

hexadecane C16H34^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	18.02 °C	291.17 K
CSID	10540	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	226.4412	H bond donors	0	ACD/LogP	8.86
Phase 25 °C	liquid/gas	Rotatable bonds	13	Predicted density	0.77 g/cm³
SMILES	CCCCCCCCCCCCCCCC
STD InChIKey	DCAYPVUWAIABOU-UHFFFAOYAR
Melting Points
18.00	Alfa Aesar
18.00	American Petroleum Institute. Research Project 44; Selected ...
18.00	Oxford University MSDS
18.10	PHYSPROP

hexafluoroacetone C3F6O^{61, 64, 64}

mp °C	source
Compound Data
Melting point	-127.00 °C	146.15 K
CSID	13846015	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	166.0219	H bond donors	0	ACD/LogP	1.89
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.54 g/cm³
SMILES	FC(F)(F)C(=O)C(F)(F)F
STD InChIKey	VBZWSGALLODQNC-UHFFFAOYAI
Melting Points
-129.00	Oxford University MSDS
-125.00	PHYSPROP
Values not used in calculating the average melting point
19.50	PHYSPROP¹
1. hydrate JCB

hexafluorobenzene C6F6^{3, 61, 64}

mp °C	source
Compound Data
Melting point	4.73 °C	277.88 K
CSID	13836549	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	186.0546	H bond donors	0	ACD/LogP	2.42
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.62 g/cm³
SMILES	Fc1c(F)c(F)c(F)c(F)c1F
STD InChIKey	ZQBFAOFFOQMSGJ-UHFFFAOYAJ
Melting Points
5.00	Alfa Aesar
3.90	Oxford University MSDS
5.30	PHYSPROP

hexafluoroethane C2F6^{61, 64}

mp °C	source
Compound Data
Melting point	-100.35 °C	172.80 K
CSID	6191	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	138.0118	H bond donors	0	ACD/LogP	2.00
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.46 g/cm³
SMILES	FC(F)(F)C(F)(F)F
STD InChIKey	WMIYKQLTONQJES-UHFFFAOYAP
Melting Points
-100.00	Oxford University MSDS
-100.70	PHYSPROP

hexamethylbenzene C12H18^{2, 3, 64, 70}

mp °C	source
Compound Data
Melting point	164.88 °C	438.02 K
CSID	6642	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	162.2713	H bond donors	0	ACD/LogP	4.98
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	0.87 g/cm³
SMILES	c1(c(c(c(c(c1C)C)C)C)C)C
STD InChIKey	YUWFEBAXEOLKSG-UHFFFAOYAF
Melting Points
164.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
165.00	Alfa Aesar
166.50	PHYSPROP
164.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

hexamethylcyclotrisiloxane C6H18O3Si3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	63.17 °C	336.32 K
CSID	10452	H bond acceptors	3	Rule of 5 violations	NA
Molecular weight	222.4618	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	0.94 g/cm³
SMILES	O1[Si](O[Si](O[Si]1(C)C)(C)C)(C)C
STD InChIKey	HTDJPCNNEPUOOQ-UHFFFAOYAR
Melting Points
65.00	Alfa Aesar
60.00	Oxford University MSDS
64.50	PHYSPROP

hexamethyldisilane C6H18Si2^{3, 64}

mp °C	source
Compound Data
Melting point	12.75 °C	285.90 K
CSID	66675	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	146.3781	H bond donors	0	ACD/LogP	2.50
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.73 g/cm³
SMILES	C[Si](C)(C)[Si](C)(C)C
STD InChIKey	NEXSMEBSBIABKL-UHFFFAOYAV
Melting Points
12.00	Alfa Aesar
13.50	PHYSPROP

hexan-2-one C6H12O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-56.12 °C	217.02 K
CSID	11095	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	100.1589	H bond donors	0	ACD/LogP	1.44
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.80 g/cm³
SMILES	O=C(C)CCCC
STD InChIKey	QQZOPKMRPOGIEB-UHFFFAOYAQ
Melting Points
-56.00	Alfa Aesar
-56.00	American Petroleum Institute. Research Project 44; Selected ...
-57.00	Oxford University MSDS
-55.50	PHYSPROP

hexane C6H14^{3, 4, 32, 59, 61, 64}

mp °C	source
Compound Data
Melting point	-95.12 °C	178.02 K
CSID	7767	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	86.1754	H bond donors	0	ACD/LogP	3.76
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.68 g/cm³
SMILES	CCCCCC
STD InChIKey	VLKZOEOYAKHREP-UHFFFAOYAD
Melting Points
-95.00	Alfa Aesar
-95.00	American Petroleum Institute. Research Project 44; Selected ...
-95.30	DrugBank
-95.15	NIST Web Book
-95.00	Oxford University MSDS
-95.30	PHYSPROP

hexane-2,5-dione C6H10O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-6.12 °C	267.02 K
CSID	7744	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	114.1424	H bond donors	0	ACD/LogP	-0.27
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.94 g/cm³
SMILES	O=C(C)CCC(=O)C
STD InChIKey	OJVAMHKKJGICOG-UHFFFAOYAH
Melting Points
-6.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-6.00	Alfa Aesar
-7.00	Oxford University MSDS
-5.50	PHYSPROP

hexanoic acid C6H12O2^{3, 4, 10, 35, 61, 64}

mp °C	source
Compound Data
Melting point	-2.98 °C	270.17 K
CSID	8552	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	116.1583	H bond donors	1	ACD/LogP	1.72
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.95 g/cm³
SMILES	CCCCCC(=O)O
STD InChIKey	FUZZWVXGSFPDMH-UHFFFAOYAY
Melting Points
-4.00	Alfa Aesar
-3.00	American Petroleum Institute. Research Project 44; Selected ...
-1.90	Bica K.; Shamshina J.; Hough WL.; MacFarlane DR.; Rogers RD....
-3.00	EPISuite-ChemSpider
-3.00	Oxford University MSDS
-3.00	PHYSPROP

hexanoic anhydride C12H22O3^{3, 64}

mp °C	source
Compound Data
Melting point	-40.50 °C	232.65 K
CSID	67479	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	214.3013	H bond donors	0	ACD/LogP	3.77
Phase 25 °C	liquid/gas	Rotatable bonds	10	Predicted density	0.94 g/cm³
SMILES	O=C(OC(=O)CCCCC)CCCCC
STD InChIKey	PKHMTIRCAFTBDS-UHFFFAOYAZ
Melting Points
-40.00	Alfa Aesar
-41.00	PHYSPROP

hexatriacontane C36H74^{3, 64}

mp °C	source
Compound Data
Melting point	76.25 °C	349.40 K
CSID	11906	H bond acceptors	0	Rule of 5 violations	2
Molecular weight	506.9728	H bond donors	0	ACD/LogP	19.88
Phase 25 °C	solid	Rotatable bonds	33	Predicted density	0.81 g/cm³
SMILES	C(CCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCC
STD InChIKey	YDLYQMBWCWFRAI-UHFFFAOYAY
Melting Points
76.00	Alfa Aesar
76.50	PHYSPROP

hexyl acetate C8H16O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	-80.30 °C	192.85 K
CSID	8568	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	144.2114	H bond donors	0	ACD/LogP	2.83
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.88 g/cm³
SMILES	O=C(OCCCCCC)C
STD InChIKey	AOGQPLXWSUTHQB-UHFFFAOYAT
Melting Points
-80.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-80.00	Alfa Aesar
-80.90	PHYSPROP

hexyl formate C7H14O2^{3, 64}

mp °C	source
Compound Data
Melting point	-62.80 °C	210.35 K
CSID	55123	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	130.1849	H bond donors	0	ACD/LogP	2.42
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.88 g/cm³
SMILES	O=COCCCCCC
STD InChIKey	OUGPMNMLWKSBRI-UHFFFAOYAA
Melting Points
-63.00	Alfa Aesar
-62.60	PHYSPROP

homophthalic anhydride C9H6O3^{3, 48}

mp °C	source
Compound Data
Melting point	142.50 °C	415.65 K
CSID	12274	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	162.1421	H bond donors	0	ACD/LogP	0.41
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.35 g/cm³
SMILES	O=C1OC(=O)Cc2ccccc12
STD InChIKey	AKHSBAVQPIRVAG-UHFFFAOYAF
Melting Points
142.00	Alfa Aesar
143.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

homovanillic acid C9H10O4^{3, 64}

mp °C	source
Compound Data
Melting point	143.25 °C	416.40 K
CSID	1675	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	182.1733	H bond donors	2	ACD/LogP	0.47
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.31 g/cm³
SMILES	O=C(O)Cc1cc(OC)c(O)cc1
STD InChIKey	QRMZSPFSDQBLIX-UHFFFAOYAZ
Melting Points
143.00	Alfa Aesar
143.50	PHYSPROP

homoveratrol C9H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	25.50 °C	298.65 K
CSID	61434	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	152.1904	H bond donors	0	ACD/LogP	2.18
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.99 g/cm³
SMILES	Cc1ccc(c(c1)OC)OC
STD InChIKey	GYPMBQZAVBFUIZ-UHFFFAOYAG
Melting Points
27.00	Alfa Aesar
24.00	PHYSPROP

hycanthone C20H24N2O2S^{9, 48, 64}

mp °C	source
Compound Data
Melting point	101.30 °C	374.45 K
CSID	3508	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	356.4818	H bond donors	2	ACD/LogP	3.09
Phase 25 °C	solid	Rotatable bonds	8	Predicted density	1.25 g/cm³
SMILES	O=C1c3ccccc3Sc2c1c(ccc2CO)NCCN(CC)CC
STD InChIKey	MFZWMTSUNYWVBU-UHFFFAOYAX
Melting Points
101.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
101.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
101.90	PHYSPROP

hydantoin C3H4N2O2^{3, 48, 64}

mp °C	source
Compound Data
Melting point	221.00 °C	494.15 K
CSID	9612	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	100.0761	H bond donors	2	ACD/LogP	-1.69
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.36 g/cm³
SMILES	O=C1NC(=O)NC1
STD InChIKey	WJRBRSLFGCUECM-UHFFFAOYAD
Melting Points
222.00	Alfa Aesar
221.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
220.00	PHYSPROP

hydroflumethiazide C8H8F3N3O4S2^{9, 32, 44, 64}

mp °C	source
Compound Data
Melting point	271.88 °C	545.02 K
CSID	3521	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	331.292	H bond donors	4	ACD/LogP	0.36
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.68 g/cm³
SMILES	FC(F)(F)c2c(cc1c(NCNS1(=O)=O)c2)S(=O)(=O)N
STD InChIKey	DMDGGSIALPNSEE-UHFFFAOYAE
Melting Points
272.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
272.50	DrugBank
272.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
270.50	PHYSPROP

hydroquinone C6H6O2^{2, 3, 35, 64}

mp °C	source
Compound Data
Melting point	172.20 °C	445.35 K
CSID	764	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	110.1106	H bond donors	2	ACD/LogP	0.62
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.28 g/cm³
SMILES	c1cc(ccc1O)O
STD InChIKey	QIGBRXMKCJKVMJ-UHFFFAOYAX
Melting Points
175.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
171.00	Alfa Aesar
172.30	EPISuite-ChemSpider
170.50	PHYSPROP

hydroxydiphenylacetic acid C14H12O3^{3, 35, 48, 59, 59, 61, 64}

mp °C	source
Compound Data
Melting point	150.37 °C	423.52 K
CSID	6220	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	228.2433	H bond donors	2	ACD/LogP	3.03
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.28 g/cm³
SMILES	O=C(O)C(O)(c1ccccc1)c2ccccc2
STD InChIKey	UKXSKSHDVLQNKG-UHFFFAOYAV
Melting Points
150.00	Alfa Aesar
151.00	EPISuite-ChemSpider
148.85	NIST Web Book
149.85	NIST Web Book
151.50	Oxford University MSDS
151.00	PHYSPROP
Values not used in calculating the average melting point
230.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...¹
1. value clearly out of range JCB

hydroxyurea CH4N2O2^{32, 64}

mp °C	source
Compound Data
Melting point	142.50 °C	415.65 K
CSID	3530	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	76.0547	H bond donors	4	ACD/LogP	-1.80
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.46 g/cm³
SMILES	O=C(N)NO
STD InChIKey	VSNHCAURESNICA-UHFFFAOYAY
Melting Points
144.00	DrugBank
141.00	PHYSPROP

icosane C20H42^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	36.62 °C	309.77 K
CSID	7929	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	282.5475	H bond donors	0	ACD/LogP	11.38
Phase 25 °C	solid	Rotatable bonds	17	Predicted density	0.79 g/cm³
SMILES	C(CCCCCCCCCCCCCCCCC)CC
STD InChIKey	CBFCDTFDPHXCNY-UHFFFAOYAJ
Melting Points
37.00	Alfa Aesar
36.00	American Petroleum Institute. Research Project 44; Selected ...
36.70	Oxford University MSDS
36.80	PHYSPROP

icosanoic acid C20H40O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	75.13 °C	348.28 K
CSID	10035	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	312.5304	H bond donors	1	ACD/LogP	9.28
Phase 25 °C	solid	Rotatable bonds	18	Predicted density	0.88 g/cm³
SMILES	O=C(O)CCCCCCCCCCCCCCCCCCC
STD InChIKey	VKOBVWXKNCXXDE-UHFFFAOYAB
Melting Points
75.00	Alfa Aesar
75.00	Oxford University MSDS
75.40	PHYSPROP

imidacloprid C9H10ClN5O2^{Oxford University MSDS, 64}

mp °C	source
Compound Data
Melting point	142.05 °C	415.20 K
CSID	77934	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	255.661	H bond donors	1	ACD/LogP	-0.43
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.59 g/cm³
SMILES	[O-][N+](=O)NC/1=N/CCN\1Cc2cnc(Cl)cc2
STD InChIKey	YWTYJOPNNQFBPC-UHFFFAOYAZ
Melting Points
140.10	5-dihydro-N-nitro-1H-imidazol-2-amine.html
144.00	PHYSPROP

imidazole C3H4N2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	90.17 °C	363.32 K
CSID	773	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	68.0773	H bond donors	1	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.12 g/cm³
SMILES	c1cnc[nH]1
STD InChIKey	RAXXELZNTBOGNW-UHFFFAOYAS
Melting Points
90.00	Alfa Aesar
90.00	Oxford University MSDS
90.50	PHYSPROP

iminodibenzyl C14H13N^{3, 64}

mp °C	source
Compound Data
Melting point	106.75 °C	379.90 K
CSID	9886	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	195.2597	H bond donors	1	ACD/LogP	4.03
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.08 g/cm³
SMILES	c1cc3c(cc1)CCc2c(cccc2)N3
STD InChIKey	ZSMRRZONCYIFNB-UHFFFAOYAX
Melting Points
107.00	Alfa Aesar
106.50	PHYSPROP

indane C9H10^{3, 64}

mp °C	source
Compound Data
Melting point	-51.20 °C	221.95 K
CSID	9903	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	118.1757	H bond donors	0	ACD/LogP	3.21
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.00 g/cm³
SMILES	c1ccc2c(c1)CCC2
STD InChIKey	PQNFLJBBNBOBRQ-UHFFFAOYAW
Melting Points
-51.00	Alfa Aesar
-51.40	PHYSPROP

indene C9H8^{3, 64}

mp °C	source
Compound Data
Melting point	-1.90 °C	271.25 K
CSID	6949	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	116.1598	H bond donors	0	ACD/LogP	3.04
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.04 g/cm³
SMILES	c1ccc2c(c1)CC=C2
STD InChIKey	YBYIRNPNPLQARY-UHFFFAOYAJ
Melting Points
-2.00	Alfa Aesar
-1.80	PHYSPROP

indole C8H7N^{3, 61, 64}

mp °C	source
Compound Data
Melting point	52.17 °C	325.32 K
CSID	776	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	117.1479	H bond donors	1	ACD/LogP	2.59
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.15 g/cm³
SMILES	c1ccc2c(c1)cc[nH]2
STD InChIKey	SIKJAQJRHWYJAI-UHFFFAOYAI
Melting Points
52.00	Alfa Aesar
52.00	Oxford University MSDS
52.50	PHYSPROP

indole-3-butyric acid C12H13NO2^{3, 32, 64}

mp °C	source
Compound Data
Melting point	124.00 °C	397.15 K
CSID	8298	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	203.2371	H bond donors	2	ACD/LogP	2.34
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.25 g/cm³
SMILES	O=C(O)CCCc2c1ccccc1nc2
STD InChIKey	JTEDVYBZBROSJT-UHFFFAOYAT
Melting Points
123.00	Alfa Aesar
124.50	DrugBank
124.50	PHYSPROP

indole-3-carbonitrile C9H6N2^{3, 64}

mp °C	source
Compound Data
Melting point	180.25 °C	453.40 K
CSID	200562	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	142.1573	H bond donors	1	ACD/LogP	2.32
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.24 g/cm³
SMILES	N#Cc2c1ccccc1nc2
STD InChIKey	CHIFTAQVXHNVRW-UHFFFAOYAG
Melting Points
180.00	Alfa Aesar
180.50	PHYSPROP

indole-3-carboxaldehyde C9H7NO^{3, 64}

mp °C	source
Compound Data
Melting point	196.75 °C	469.90 K
CSID	9838	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	145.158	H bond donors	1	ACD/LogP	1.68
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.28 g/cm³
SMILES	c1ccc2c(c1)c(c[nH]2)C=O
STD InChIKey	OLNJUISKUQQNIM-UHFFFAOYAL
Melting Points
197.00	Alfa Aesar
196.50	PHYSPROP

indole-3-methanol C9H9NO^{3, 64}

mp °C	source
Compound Data
Melting point	97.75 °C	370.90 K
CSID	3581	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	147.1739	H bond donors	2	ACD/LogP	0.96
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.27 g/cm³
SMILES	OCc2c1ccccc1nc2
STD InChIKey	IVYPNXXAYMYVSP-UHFFFAOYAO
Melting Points
98.00	Alfa Aesar
97.50	PHYSPROP

indole-3-propionic acid C11H11NO2^{3, 64}

mp °C	source
Compound Data
Melting point	134.25 °C	407.40 K
CSID	3613	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	189.2105	H bond donors	2	ACD/LogP	1.76
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.30 g/cm³
SMILES	O=C(O)CCc2c1ccccc1nc2
STD InChIKey	GOLXRNDWAUTYKT-UHFFFAOYAW
Melting Points
134.00	Alfa Aesar
134.50	PHYSPROP

indomethacin C19H16ClNO4^{3, 32, 44, 64}

mp °C	source
Compound Data
Melting point	158.95 °C	432.10 K
CSID	3584	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	357.7876	H bond donors	1	ACD/LogP	4.25
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.33 g/cm³
SMILES	Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O
STD InChIKey	CGIGDMFJXJATDK-UHFFFAOYAA
Melting Points
160.00	Alfa Aesar
158.00	DrugBank
159.80	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
158.00	PHYSPROP

iodoacetic acid C2H3IO2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	81.50 °C	354.65 K
CSID	5050	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	185.9485	H bond donors	1	ACD/LogP	0.79
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.48 g/cm³
SMILES	C(C(=O)O)I
STD InChIKey	JDNTWHVOXJZDSN-UHFFFAOYAA
Melting Points
81.00	Alfa Aesar
81.00	Oxford University MSDS
82.50	PHYSPROP

iodobenzene C6H5I^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-31.10 °C	242.05 K
CSID	11087	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	204.0084	H bond donors	0	ACD/LogP	3.33
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.83 g/cm³
SMILES	c1ccc(cc1)I
STD InChIKey	SNHMUERNLJLMHN-UHFFFAOYAQ
Melting Points
-31.00	Alfa Aesar
-31.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-31.30	PHYSPROP

iodoethane C2H5I^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-109.53 °C	163.62 K
CSID	6100	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	155.9656	H bond donors	0	ACD/LogP	2.03
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.94 g/cm³
SMILES	ICC
STD InChIKey	HVTICUPFWKNHNG-UHFFFAOYAT
Melting Points
-108.00	Alfa Aesar
-111.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-108.00	Oxford University MSDS
-111.10	PHYSPROP

iodoform CHI3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	120.83 °C	393.98 K
CSID	6134	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	393.7321	H bond donors	0	ACD/LogP	3.51
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	3.86 g/cm³
SMILES	IC(I)I
STD InChIKey	OKJPEAGHQZHRQV-UHFFFAOYAY
Melting Points
122.00	Alfa Aesar
121.50	Oxford University MSDS
119.00	PHYSPROP

iodomethane CH3I^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-65.85 °C	207.30 K
CSID	6088	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	141.939	H bond donors	0	ACD/LogP	1.61
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	2.22 g/cm³
SMILES	CI
STD InChIKey	INQOMBQAUSQDDS-UHFFFAOYAL
Melting Points
-67.00	Alfa Aesar
-66.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-64.00	Oxford University MSDS
-66.40	PHYSPROP

irbesartan C25H28N6O^{9, 32, 48}

mp °C	source
Compound Data
Melting point	180.17 °C	453.32 K
CSID	3618	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	428.5294	H bond donors	1	ACD/LogP	4.26
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.30 g/cm³
SMILES	O=C1N(\C(=N/C12CCCC2)CCCC)Cc5ccc(c3ccccc3c4nnnn4)cc5
STD InChIKey	YOSHYTLCDANDAN-UHFFFAOYAO
Melting Points
180.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
180.50	DrugBank
180.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

isatin C8H5NO2^{32, 61}

mp °C	source
Compound Data
Melting point	201.50 °C	474.65 K
CSID	6787	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	147.1308	H bond donors	1	ACD/LogP	0.56
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.37 g/cm³
SMILES	O=C2c1ccccc1NC2=O
STD InChIKey	JXDYKVIHCLTXOP-UHFFFAOYAS
Melting Points
203.00	DrugBank
200.00	Oxford University MSDS

iso-butylcyclopentane C9H18^{4, 64}

mp °C	source
Compound Data
Melting point	-115.10 °C	158.05 K
CSID	69826	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	126.2392	H bond donors	0	ACD/LogP	4.72
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.79 g/cm³
SMILES	CC(C)CC1CCCC1
STD InChIKey	DPUYDFJBHDYVQM-UHFFFAOYAS
Melting Points
-115.00	American Petroleum Institute. Research Project 44; Selected ...
-115.20	PHYSPROP

isoamyl formate C6H12O2^{7, 64}

mp °C	source
Compound Data
Melting point	-93.25 °C	179.90 K
CSID	7761	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	116.1583	H bond donors	0	ACD/LogP	1.71
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.88 g/cm³
SMILES	O=COCCC(C)C
STD InChIKey	XKYICAQFSCFURC-UHFFFAOYAX
Melting Points
-93.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
-93.50	PHYSPROP

isobutene C4H8^{61, 64}

mp °C	source
Compound Data
Melting point	-140.20 °C	132.95 K
CSID	7957	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	56.1063	H bond donors	0	ACD/LogP	2.25
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.63 g/cm³
SMILES	CC(=C)C
STD InChIKey	VQTUBCCKSQIDNK-UHFFFAOYAW
Melting Points
-140.00	Oxford University MSDS
-140.40	PHYSPROP

isobutyl acetate C6H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	-98.90 °C	174.25 K
CSID	7747	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	116.1583	H bond donors	0	ACD/LogP	1.59
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.88 g/cm³
SMILES	O=C(OCC(C)C)C
STD InChIKey	GJRQTCIYDGXPES-UHFFFAOYAF
Melting Points
-99.00	Alfa Aesar
-98.80	PHYSPROP

isobutyl isobutyrate C8H16O2^{3, 7, 64}

mp °C	source
Compound Data
Melting point	-80.57 °C	192.58 K
CSID	7073	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	144.2114	H bond donors	0	ACD/LogP	2.47
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.87 g/cm³
SMILES	O=C(OCC(C)C)C(C)C
STD InChIKey	RXGUIWHIADMCFC-UHFFFAOYAE
Melting Points
-81.00	Alfa Aesar
-80.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
-80.70	PHYSPROP

isobutylamine C4H11N^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-85.67 °C	187.48 K
CSID	6310	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	73.1368	H bond donors	2	ACD/LogP	0.75
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.74 g/cm³
SMILES	NCC(C)C
STD InChIKey	KDSNLYIMUZNERS-UHFFFAOYAP
Melting Points
-85.00	Alfa Aesar
-87.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-85.00	PHYSPROP

isobutyraldehyde C4H8O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-65.22 °C	207.92 K
CSID	6313	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	72.1057	H bond donors	0	ACD/LogP	0.76
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.78 g/cm³
SMILES	CC(C)C=O
STD InChIKey	AMIMRNSIRUDHCM-UHFFFAOYAE
Melting Points
-65.00	Alfa Aesar
-65.00	American Petroleum Institute. Research Project 44; Selected ...
-65.00	Oxford University MSDS
-65.90	PHYSPROP

isobutyramide C4H9NO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	128.33 °C	401.48 K
CSID	61707	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	87.1204	H bond donors	2	ACD/LogP	-0.36
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.91 g/cm³
SMILES	O=C(N)C(C)C
STD InChIKey	WFKAJVHLWXSISD-UHFFFAOYAM
Melting Points
129.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
128.00	Alfa Aesar
128.00	PHYSPROP

isobutyric acid C4H8O2^{3, 4, 32, 64}

mp °C	source
Compound Data
Melting point	-46.25 °C	226.90 K
CSID	6341	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	88.1051	H bond donors	1	ACD/LogP	0.59
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.98 g/cm³
SMILES	O=C(O)C(C)C
STD InChIKey	KQNPFQTWMSNSAP-UHFFFAOYAB
Melting Points
-47.00	Alfa Aesar
-46.00	American Petroleum Institute. Research Project 44; Selected ...
-46.00	DrugBank
-46.00	PHYSPROP

isobutyric anhydride C8H14O3^{3, 64}

mp °C	source
Compound Data
Melting point	-54.75 °C	218.40 K
CSID	7069	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	158.195	H bond donors	0	ACD/LogP	1.27
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.98 g/cm³
SMILES	O=C(OC(=O)C(C)C)C(C)C
STD InChIKey	LSACYLWPPQLVSM-UHFFFAOYAZ
Melting Points
-56.00	Alfa Aesar
-53.50	PHYSPROP

isobutyronitrile C4H7N^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-71.88 °C	201.27 K
CSID	6311	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	69.1051	H bond donors	0	ACD/LogP	0.43
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.78 g/cm³
SMILES	N#CC(C)C
STD InChIKey	LRDFRRGEGBBSRN-UHFFFAOYAP
Melting Points
-72.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-72.00	Alfa Aesar
-72.00	Oxford University MSDS
-71.50	PHYSPROP

isocyanuric acid triallyl ester C12H15N3O3^{61, 64}

mp °C	source
Compound Data
Melting point	22.25 °C	295.40 K
CSID	13329	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	249.2658	H bond donors	0	ACD/LogP	-0.43
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	1.15 g/cm³
SMILES	O=C1N(C(=O)N(C(=O)N1C\C=C)C\C=C)C\C=C
STD InChIKey	KOMNUTZXSVSERR-UHFFFAOYAI
Melting Points
24.00	Oxford University MSDS
20.50	PHYSPROP

isoniazid C6H7N3O^{3, 9, 32, 35, 44, 48, 61, 64}

mp °C	source
Compound Data
Melting point	171.33 °C	444.48 K
CSID	3635	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	137.1393	H bond donors	3	ACD/LogP	-0.89
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.24 g/cm³
SMILES	O=C(NN)c1ccncc1
STD InChIKey	QRXWMOHMRWLFEY-UHFFFAOYAD
Melting Points
172.00	Alfa Aesar
171.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
171.40	DrugBank
171.40	EPISuite-ChemSpider
171.40	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
171.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
171.00	Oxford University MSDS
171.40	PHYSPROP

isonicotinamide C6H6N2O^{3, 64}

mp °C	source
Compound Data
Melting point	156.50 °C	429.65 K
CSID	14346	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	122.1246	H bond donors	2	ACD/LogP	-0.28
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.20 g/cm³
SMILES	O=C(N)c1ccncc1
STD InChIKey	VFQXVTODMYMSMJ-UHFFFAOYAE
Melting Points
157.00	Alfa Aesar
156.00	PHYSPROP

isonicotinic acid N-oxide C6H5NO3^{3, 64}

mp °C	source
Compound Data
Melting point	270.25 °C	543.40 K
CSID	24341	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	139.1088	H bond donors	1	ACD/LogP	-1.52
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.34 g/cm³
SMILES	[O-][n+]1ccc(C(=O)O)cc1
STD InChIKey	QCWTWMJMLSKQCJ-UHFFFAOYAL
Melting Points
270.00	Alfa Aesar
270.50	PHYSPROP

isopentyl butyrate C9H18O2^{3, 64}

mp °C	source
Compound Data
Melting point	-73.10 °C	200.05 K
CSID	7507	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	158.238	H bond donors	0	ACD/LogP	3.18
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.87 g/cm³
SMILES	O=C(OCCC(C)C)CCC
STD InChIKey	PQLMXFQTAMDXIZ-UHFFFAOYAT
Melting Points
-73.00	Alfa Aesar
-73.20	PHYSPROP

isophorone C9H14O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-8.03 °C	265.12 K
CSID	6296	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	138.2069	H bond donors	0	ACD/LogP	2.07
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.91 g/cm³
SMILES	O=C1\C=C(/CC(C)(C)C1)C
STD InChIKey	HJOVHMDZYOCNQW-UHFFFAOYAC
Melting Points
-8.00	Alfa Aesar
-8.00	Oxford University MSDS
-8.10	PHYSPROP

isophthalaldehyde C8H6O2^{2, 47, 47, 64}

mp °C	source
Compound Data
Melting point	88.80 °C	361.95 K
CSID	32002	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	134.132	H bond donors	0	ACD/LogP	1.04
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.19 g/cm³
SMILES	c1cc(cc(c1)C=O)C=O
STD InChIKey	IZALUMVGBVKPJD-UHFFFAOYAL
Melting Points
89.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
87.85	IUCr
88.85	IUCr
89.50	PHYSPROP

isophthalic acid C8H6O4^{2, 48, 64}

mp °C	source
Compound Data
Melting point	344.50 °C	617.65 K
CSID	8182	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	166.1308	H bond donors	2	ACD/LogP	1.66
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.45 g/cm³
SMILES	O=C(O)c1cccc(C(=O)O)c1
STD InChIKey	QQVIHTHCMHWDBS-UHFFFAOYAY
Melting Points
342.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
347.00	PHYSPROP
Values not used in calculating the average melting point
68.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...¹
1. clearly out of range JCB

isophthaloyl dichloride C8H4Cl2O2^{3, 64}

mp °C	source
Compound Data
Melting point	43.75 °C	316.90 K
CSID	7171	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	203.0222	H bond donors	0	ACD/LogP	2.48
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.43 g/cm³
SMILES	O=C(Cl)c1cccc(C(Cl)=O)c1
STD InChIKey	FDQSRULYDNDXQB-UHFFFAOYAQ
Melting Points
44.00	Alfa Aesar
43.50	PHYSPROP

isoprene C5H8^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-145.97 °C	127.18 K
CSID	6309	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	68.117	H bond donors	0	ACD/LogP	2.35
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.67 g/cm³
SMILES	CC(=C)C=C
STD InChIKey	RRHGJUQNOFWUDK-UHFFFAOYAS
Melting Points
-146.00	Alfa Aesar
-146.00	American Petroleum Institute. Research Project 44; Selected ...
-145.90	PHYSPROP

isopropenyl acetate C5H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	-92.95 °C	180.20 K
CSID	7628	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	100.1158	H bond donors	0	ACD/LogP	1.28
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.91 g/cm³
SMILES	O=C(O/C(=C)C)C
STD InChIKey	HETCEOQFVDFGSY-UHFFFAOYAT
Melting Points
-93.00	Alfa Aesar
-92.90	PHYSPROP

isopropyl acetate C5H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	-73.20 °C	199.95 K
CSID	7627	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	102.1317	H bond donors	0	ACD/LogP	1.06
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.89 g/cm³
SMILES	O=C(OC(C)C)C
STD InChIKey	JMMWKPVZQRWMSS-UHFFFAOYAA
Melting Points
-73.00	Alfa Aesar
-73.40	PHYSPROP

isopropyl acetoacetate C7H12O3^{3, 64}

mp °C	source
Compound Data
Melting point	-27.15 °C	246.00 K
CSID	21171506	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	144.1684	H bond donors	0	ACD/LogP	1.06
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.99 g/cm³
SMILES	CC(C)OC(=O)CC(=O)C
STD InChIKey	GVIIRWAJDFKJMJ-UHFFFAOYAG
Melting Points
-27.00	Alfa Aesar
-27.30	PHYSPROP

isopropyl N-phenylcarbamate C10H13NO2^{3, 64}

mp °C	source
Compound Data
Melting point	87.65 °C	360.80 K
CSID	23083	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	179.2157	H bond donors	1	ACD/LogP	2.65
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.10 g/cm³
SMILES	O=C(OC(C)C)Nc1ccccc1
STD InChIKey	VXPLXMJHHKHSOA-UHFFFAOYAY
Melting Points
88.00	Alfa Aesar
87.30	PHYSPROP

isopropyl palmitate C19H38O2^{3, 64}

mp °C	source
Compound Data
Melting point	12.75 °C	285.90 K
CSID	8567	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	298.5038	H bond donors	0	ACD/LogP	8.49
Phase 25 °C	liquid/gas	Rotatable bonds	16	Predicted density	0.86 g/cm³
SMILES	O=C(OC(C)C)CCCCCCCCCCCCCCC
STD InChIKey	XUGNVMKQXJXZCD-UHFFFAOYAX
Melting Points
12.00	Alfa Aesar
13.50	PHYSPROP

isopropylacetylene C5H8^{4, 64}

mp °C	source
Compound Data
Melting point	-89.85 °C	183.30 K
CSID	62241	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	68.117	H bond donors	0	ACD/LogP	1.88
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.71 g/cm³
SMILES	C#CC(C)C
STD InChIKey	USCSRAJGJYMJFZ-UHFFFAOYAZ
Melting Points
-90.00	American Petroleum Institute. Research Project 44; Selected ...
-89.70	PHYSPROP

isopropylcyclopentane C8H16^{4, 64}

mp °C	source
Compound Data
Melting point	-111.20 °C	161.95 K
CSID	18604	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	112.2126	H bond donors	0	ACD/LogP	4.19
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.80 g/cm³
SMILES	CC(C)C1CCCC1
STD InChIKey	TVSBRLGQVHJIKT-UHFFFAOYAE
Melting Points
-111.00	American Petroleum Institute. Research Project 44; Selected ...
-111.40	PHYSPROP

isopropylcyclopropane C6H12^{4, 64}

mp °C	source
Compound Data
Melting point	-112.95 °C	160.20 K
CSID	121640	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	84.1595	H bond donors	0	ACD/LogP	3.06
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.80 g/cm³
SMILES	CC(C)C1CC1
STD InChIKey	HPBROFGYTXOJIO-UHFFFAOYAX
Melting Points
-113.00	American Petroleum Institute. Research Project 44; Selected ...
-112.90	PHYSPROP

isoquinoline C9H7N^{3, 64}

mp °C	source
Compound Data
Melting point	26.23 °C	299.38 K
CSID	8098	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	129.1586	H bond donors	0	ACD/LogP	2.02
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.11 g/cm³
SMILES	c1ccc2cnccc2c1
STD InChIKey	AWJUIBRHMBBTKR-UHFFFAOYAX
Melting Points
26.00	Alfa Aesar
26.47	PHYSPROP

isothiocyanatomethane C2H3NS^{3, 61, 64}

mp °C	source
Compound Data
Melting point	34.33 °C	307.48 K
CSID	10694	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	73.1169	H bond donors	0	ACD/LogP	0.94
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	0.95 g/cm³
SMILES	S=C=N/C
STD InChIKey	LGDSHSYDSCRFAB-UHFFFAOYAS
Melting Points
32.00	Alfa Aesar
35.00	Oxford University MSDS
36.00	PHYSPROP

isovaleramide C5H11NO^{3, 64}

mp °C	source
Compound Data
Melting point	136.50 °C	409.65 K
CSID	10467	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	101.1469	H bond donors	2	ACD/LogP	0.18
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.90 g/cm³
SMILES	O=C(N)CC(C)C
STD InChIKey	SANOUVWGPVYVAV-UHFFFAOYAT
Melting Points
136.00	Alfa Aesar
137.00	PHYSPROP

isovaleric acid C5H10O2^{3, 4, 35, 64}

mp °C	source
Compound Data
Melting point	-30.40 °C	242.75 K
CSID	10001	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	102.1317	H bond donors	1	ACD/LogP	1.12
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.96 g/cm³
SMILES	O=C(O)CC(C)C
STD InChIKey	GWYFCOCPABKNJV-UHFFFAOYAV
Melting Points
-33.00	Alfa Aesar
-30.00	American Petroleum Institute. Research Project 44; Selected ...
-29.30	EPISuite-ChemSpider
-29.30	PHYSPROP

julolidine C12H15N^{3, 64}

mp °C	source
Compound Data
Melting point	37.50 °C	310.65 K
CSID	61383	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	173.2542	H bond donors	0	ACD/LogP	3.26
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.10 g/cm³
SMILES	c13c2c(ccc1)CCCN2CCC3
STD InChIKey	DZFWNZJKBJOGFQ-UHFFFAOYAM
Melting Points
35.00	Alfa Aesar
40.00	PHYSPROP

ketobemidone C15H21NO2^{9, 48, 64}

mp °C	source
Compound Data
Melting point	156.17 °C	429.32 K
CSID	9697	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	247.3327	H bond donors	1	ACD/LogP	1.58
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.09 g/cm³
SMILES	O=C(C2(c1cccc(O)c1)CCN(C)CC2)CC
STD InChIKey	ALFGKMXHOUSVAD-UHFFFAOYAR
Melting Points
156.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
156.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
156.50	PHYSPROP

kojic acid C6H6O4^{3, 32, 64}

mp °C	source
Compound Data
Melting point	153.67 °C	426.82 K
CSID	3708	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	142.1094	H bond donors	2	ACD/LogP	-0.64
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.54 g/cm³
SMILES	O=C1/C=C(\O/C=C1/O)CO
STD InChIKey	BEJNERDRQOWKJM-UHFFFAOYAO
Melting Points
154.00	Alfa Aesar
153.50	DrugBank
153.50	PHYSPROP

lauric acid C12H24O2^{3, 32, 61, 64}

mp °C	source
Compound Data
Melting point	43.85 °C	317.00 K
CSID	3756	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	200.3178	H bond donors	1	ACD/LogP	5.03
Phase 25 °C	solid	Rotatable bonds	10	Predicted density	0.91 g/cm³
SMILES	O=C(O)CCCCCCCCCCC
STD InChIKey	POULHZVOKOAJMA-UHFFFAOYAP
Melting Points
44.00	Alfa Aesar
43.20	DrugBank
45.00	Oxford University MSDS
43.20	PHYSPROP

leflunomide C12H9F3N2O2^{32, 64}

mp °C	source
Compound Data
Melting point	166.00 °C	439.15 K
CSID	3762	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	270.2073	H bond donors	1	ACD/LogP	1.95
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.39 g/cm³
SMILES	O=C(Nc1ccc(cc1)C(F)(F)F)c2c(onc2)C
STD InChIKey	VHOGYURTWQBHIL-UHFFFAOYAS
Melting Points
165.50	DrugBank
166.50	PHYSPROP

lepidine C10H9N^{3, 64}

mp °C	source
Compound Data
Melting point	9.75 °C	282.90 K
CSID	13854818	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	143.1852	H bond donors	0	ACD/LogP	2.54
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.08 g/cm³
SMILES	Cc1ccnc2ccccc12
STD InChIKey	MUDSDYNRBDKLGK-UHFFFAOYAO
Melting Points
10.00	Alfa Aesar
9.50	PHYSPROP

letrozole C17H11N5^{9, 32, 48, 64}

mp °C	source
Compound Data
Melting point	182.12 °C	455.27 K
CSID	3765	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	285.3027	H bond donors	0	ACD/LogP	1.92
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.21 g/cm³
SMILES	N#Cc1ccc(cc1)C(c2ccc(C#N)cc2)n3ncnc3
STD InChIKey	HPJKCIUCZWXJDR-UHFFFAOYAB
Melting Points
181.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
184.50	DrugBank
181.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
182.00	PHYSPROP

levulinic acid C5H8O3^{3, 32, 64}

mp °C	source
Compound Data
Melting point	31.67 °C	304.82 K
CSID	11091	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	116.1152	H bond donors	1	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.13 g/cm³
SMILES	CC(=O)CCC(=O)O
STD InChIKey	JOOXCMJARBKPKM-UHFFFAOYAR
Melting Points
29.00	Alfa Aesar
33.00	DrugBank
33.00	PHYSPROP

linuron C9H10Cl2N2O2^{44, 64}

mp °C	source
Compound Data
Melting point	93.25 °C	366.40 K
CSID	9130	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	249.0939	H bond donors	1	ACD/LogP	3.20
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.41 g/cm³
SMILES	Clc1ccc(NC(=O)N(OC)C)cc1Cl
STD InChIKey	XKJMBINCVNINCA-UHFFFAOYAQ
Melting Points
93.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
93.00	PHYSPROP

locula C8H10N2O3S^{3, 32, 44, 61, 64}

mp °C	source
Compound Data
Melting point	182.80 °C	455.95 K
CSID	5129	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	214.2416	H bond donors	3	ACD/LogP	-0.96
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.37 g/cm³
SMILES	O=S(=O)(c1ccc(N)cc1)NC(=O)C
STD InChIKey	SKIVFJLNDNKQPD-UHFFFAOYAW
Melting Points
183.00	Alfa Aesar
183.00	DrugBank
183.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
182.00	Oxford University MSDS
183.00	PHYSPROP

lumazine C6H4N4O2^{3, 64}

mp °C	source
Compound Data
Melting point	348.25 °C	621.40 K
CSID	9832	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	164.1216	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.52 g/cm³
SMILES	c1cnc2c(n1)c(=O)[nH]c(=O)[nH]2
STD InChIKey	UYEUUXMDVNYCAM-UHFFFAOYAF
Melting Points
348.00	Alfa Aesar
348.50	PHYSPROP

maleic anhydride C4H2O3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	53.27 °C	326.42 K
CSID	7635	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	98.0569	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.49 g/cm³
SMILES	C1=CC(=O)OC1=O
STD InChIKey	FPYJFEHAWHCUMM-UHFFFAOYAP
Melting Points
54.00	Alfa Aesar
53.00	Oxford University MSDS
52.80	PHYSPROP

maleimide C4H3NO2^{3, 64}

mp °C	source
Compound Data
Melting point	93.00 °C	366.15 K
CSID	10471	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	97.0721	H bond donors	1	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.37 g/cm³
SMILES	C1=CC(=O)NC1=O
STD InChIKey	PEEHTFAAVSWFBL-UHFFFAOYAL
Melting Points
92.00	Alfa Aesar
94.00	PHYSPROP

malononitrile C3H2N2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	32.67 °C	305.82 K
CSID	13884495	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	66.0614	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.02 g/cm³
SMILES	C(C#N)C#N
STD InChIKey	CUONGYYJJVDODC-UHFFFAOYAD
Melting Points
34.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
32.00	Alfa Aesar
32.00	PHYSPROP

maltol C6H6O3^{3, 64}

mp °C	source
Compound Data
Melting point	162.25 °C	435.40 K
CSID	8066	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	126.11	H bond donors	1	ACD/LogP	0.07
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.35 g/cm³
SMILES	Cc1c(c(=O)cco1)O
STD InChIKey	XPCTZQVDEJYUGT-UHFFFAOYAH
Melting Points
163.00	Alfa Aesar
161.50	PHYSPROP

maprotiline C20H23N^{9, 48, 64}

mp °C	source
Compound Data
Melting point	92.33 °C	365.48 K
CSID	3871	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	277.4033	H bond donors	1	ACD/LogP	4.51
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.08 g/cm³
SMILES	c1ccc3c(c1)C4c2ccccc2C3(CC4)CCCNC
STD InChIKey	QSLMDECMDJKHMQ-UHFFFAOYAS
Melting Points
92.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
92.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
93.00	PHYSPROP

mebrofenin C15H19BrN2O5^{3, 64}

mp °C	source
Compound Data
Melting point	196.50 °C	469.65 K
CSID	48922	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	387.2258	H bond donors	3	ACD/LogP	3.09
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.55 g/cm³
SMILES	Brc1c(c(c(cc1C)C)NC(=O)CN(CC(=O)O)CC(=O)O)C
STD InChIKey	MHPZZZZLAQGTHT-UHFFFAOYAH
Melting Points
194.00	Alfa Aesar
199.00	PHYSPROP

mecloqualone C15H11ClN2O^{9, 48, 64}

mp °C	source
Compound Data
Melting point	126.33 °C	399.48 K
CSID	9192	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	270.7136	H bond donors	0	ACD/LogP	2.63
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	Clc3ccccc3N/1C(=O)c2c(\N=C\1C)cccc2
STD InChIKey	SFITWQDBYUMAPS-UHFFFAOYAG
Melting Points
126.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
126.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
127.00	PHYSPROP

medronic acid CH6O6P2^{3, 64}

mp °C	source
Compound Data
Melting point	201.25 °C	474.40 K
CSID	15308	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	176.0023	H bond donors	4	ACD/LogP	-4.12
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	2.11 g/cm³
SMILES	O=P(O)(O)CP(=O)(O)O
STD InChIKey	MBKDYNNUVRNNRF-UHFFFAOYAP
Melting Points
203.00	Alfa Aesar
199.50	PHYSPROP

Meldrum's acid C6H8O4^{3, 48, 64}

mp °C	source
Compound Data
Melting point	95.33 °C	368.48 K
CSID	15418	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	144.1253	H bond donors	0	ACD/LogP	-1.40
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.20 g/cm³
SMILES	O=C1OC(OC(=O)C1)(C)C
STD InChIKey	GXHFUVWIGNLZSC-UHFFFAOYAM
Melting Points
94.00	Alfa Aesar
98.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
94.00	PHYSPROP

menadione C11H8O2^{3, 32, 61, 64}

mp °C	source
Compound Data
Melting point	104.25 °C	377.40 K
CSID	3915	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	172.18	H bond donors	0	ACD/LogP	2.38
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.23 g/cm³
SMILES	O=C\2c1c(cccc1)C(=O)/C(=C/2)C
STD InChIKey	MJVAVZPDRWSRRC-UHFFFAOYAY
Melting Points
106.00	Alfa Aesar
102.00	DrugBank
102.00	Oxford University MSDS
107.00	PHYSPROP

mercaptosuccinic acid C4H6O4S^{3, 64}

mp °C	source
Compound Data
Melting point	150.50 °C	423.65 K
CSID	6032	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	150.153	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.53 g/cm³
SMILES	C(C(C(=O)O)S)C(=O)O
STD InChIKey	NJRXVEJTAYWCQJ-UHFFFAOYAP
Melting Points
152.00	Alfa Aesar
149.00	PHYSPROP

mesitylacetic acid C11H14O2^{3, 47}

mp °C	source
Compound Data
Melting point	168.43 °C	441.57 K
CSID	70500	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	178.2277	H bond donors	1	ACD/LogP	2.88
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.07 g/cm³
SMILES	O=C(O)Cc1c(cc(cc1C)C)C
STD InChIKey	CQWMQAKKAHTCSC-UHFFFAOYAD
Melting Points
169.00	Alfa Aesar
167.85	IUCr

mesitylene C9H12^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-44.92 °C	228.22 K
CSID	7659	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	120.1916	H bond donors	0	ACD/LogP	3.83
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.87 g/cm³
SMILES	Cc1cc(cc(c1)C)C
STD InChIKey	AUHZEENZYGFFBQ-UHFFFAOYAK
Melting Points
-45.00	Alfa Aesar
-45.00	American Petroleum Institute. Research Project 44; Selected ...
-45.00	Oxford University MSDS
-44.70	PHYSPROP

mesitylene-2-sulfonyl chloride C9H11ClO2S^{3, 64}

mp °C	source
Compound Data
Melting point	55.50 °C	328.65 K
CSID	12504	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	218.7004	H bond donors	0	ACD/LogP	3.37
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.25 g/cm³
SMILES	O=S(Cl)(=O)c1c(cc(cc1C)C)C
STD InChIKey	PVJZBZSCGJAWNG-UHFFFAOYAR
Melting Points
55.00	Alfa Aesar
56.00	PHYSPROP

methacrylonitrile C4H5N^{2, 64}

mp °C	source
Compound Data
Melting point	-35.90 °C	237.25 K
CSID	29101	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	67.0892	H bond donors	0	ACD/LogP	0.74
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.81 g/cm³
SMILES	N#C\C(=C)C
STD InChIKey	GYCMBHHDWRMZGG-UHFFFAOYAX
Melting Points
-36.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-35.80	PHYSPROP

methallatal C10H14N2O2S^{9, 48, 64}

mp °C	source
Compound Data
Melting point	160.17 °C	433.32 K
CSID	2297301	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	226.2954	H bond donors	2	ACD/LogP	2.28
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.21 g/cm³
SMILES	O=C1NC(=S)NC(=O)C1(CC)CC(=C)\C
STD InChIKey	XMQICEWOKPEQRG-UHFFFAOYAA
Melting Points
160.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
160.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
160.50	PHYSPROP

methane CH4^{59, 61, 64, 73}

mp °C	source
Compound Data
Melting point	-182.32 °C	90.83 K
CSID	291	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	16.0425	H bond donors	0	ACD/LogP	1.09
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.00 g/cm³
SMILES	C
STD InChIKey	VNWKTOKETHGBQD-UHFFFAOYAM
Melting Points
-182.55	NIST Web Book
-182.00	Oxford University MSDS
-182.40	PHYSPROP
Values not used in calculating the average melting point
-187.45	Streng AG Journal of Chemical and Engineering Data 16(3) 357...¹
1. Clearly out of Range - EC

methanethiol CH4S^{61, 64}

mp °C	source
Compound Data
Melting point	-122.00 °C	151.15 K
CSID	855	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	48.1075	H bond donors	0	ACD/LogP	0.72
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.81 g/cm³
SMILES	SC
STD InChIKey	LSDPWZHWYPCBBB-UHFFFAOYAW
Melting Points
-121.00	Oxford University MSDS
-123.00	PHYSPROP

methanol CH4O^{3, 3, 4, 19, 28, 61, 61, 64, 72}

mp °C	source
Compound Data
Melting point	-97.90 °C	175.25 K
CSID	864	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	32.0419	H bond donors	1	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.75 g/cm³
SMILES	CO
STD InChIKey	OKKJLVBELUTLKV-UHFFFAOYAX
Melting Points
-98.00	Alfa Aesar
-98.00	Alfa Aesar
-98.00	American Petroleum Institute. Research Project 44; Selected ...
-98.00	Chemical Book
-97.53	CRC Handbook of Chemistry and Physics
-98.00	Oxford University MSDS
-98.00	Oxford University MSDS
-97.60	PHYSPROP
-98.00	Sigma-Aldrich

methimazole C4H6N2S^{3, 28, 32, 56, 64, 72, 81, 84}

mp °C	source
Compound Data
Melting point	146.00 °C	419.15 K
CSID	1131173	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	114.1688	H bond donors	1	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.28 g/cm³
SMILES	Cn1cc[nH]c1=S
STD InChIKey	PMRYVIKBURPHAH-UHFFFAOYAN
Melting Points
146.00	Alfa Aesar
146.00	CRC Handbook of Chemistry and Physics
146.00	DrugBank
147.00	Merck Index
146.00	PHYSPROP
145.50	Sigma-Aldrich
146.00	Wikipedia
145.50	Wolfram Alpha

methimazole C8H8O^{3, 8, 28, 31, 39, 61, 61, 64, 84}

mp °C	source
Compound Data
Melting point	19.73 °C	292.88 K
CSID	7132	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	120.1485	H bond donors	0	ACD/LogP	1.67
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.99 g/cm³
SMILES	CC(=O)c1ccccc1
STD InChIKey	KWOLFJPFCHCOCG-UHFFFAOYAT
Melting Points
20.00	Alfa Aesar
20.00	Bengston G.; Panek D.; Fritsch D. Journal of Membrane Scienc...
20.50	CRC Handbook of Chemistry and Physics
20.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
19.60	Ginzburg BM; Tuichiev Sh. Russian Journal of Applied Chemist...
19.00	Oxford University MSDS
19.00	Oxford University MSDS
20.00	PHYSPROP
19.50	Wolfram Alpha

methimazole C12H10^{3, 44, 61, 64, 70}

mp °C	source
Compound Data
Melting point	94.28 °C	367.43 K
CSID	6478	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	154.2078	H bond donors	0	ACD/LogP	3.73
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.14 g/cm³
SMILES	c1cc2cccc3c2c(c1)CC3
STD InChIKey	CWRYPZZKDGJXCA-UHFFFAOYAW
Melting Points
94.00	Alfa Aesar
95.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
95.00	Oxford University MSDS
93.40	PHYSPROP
94.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

methoxyacetic acid C3H6O3^{3, 35, 64}

mp °C	source
Compound Data
Melting point	7.80 °C	280.95 K
CSID	11750	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	90.0779	H bond donors	1	ACD/LogP	-0.96
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.14 g/cm³
SMILES	O=C(O)COC
STD InChIKey	RMIODHQZRUFFFF-UHFFFAOYAC
Melting Points
8.00	Alfa Aesar
7.70	EPISuite-ChemSpider
7.70	PHYSPROP

methoxyflurane C3H4Cl2F2O^{3, 32, 61, 64}

mp °C	source
Compound Data
Melting point	-35.25 °C	237.90 K
CSID	3973	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	164.9661	H bond donors	0	ACD/LogP	1.66
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.39 g/cm³
SMILES	ClC(Cl)C(F)(F)OC
STD InChIKey	RFKMCNOHBTXSMU-UHFFFAOYAI
Melting Points
-36.00	Alfa Aesar
-35.00	DrugBank
-35.00	Oxford University MSDS
-35.00	PHYSPROP

methyl 2-amino-5-chlorobenzoate C8H8ClNO2^{3, 64}

mp °C	source
Compound Data
Melting point	68.00 °C	341.15 K
CSID	71213	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	185.6076	H bond donors	2	ACD/LogP	2.92
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.31 g/cm³
SMILES	Clc1cc(C(=O)OC)c(N)cc1
STD InChIKey	IGHVUURTQGBABT-UHFFFAOYAW
Melting Points
69.00	Alfa Aesar
67.00	PHYSPROP

methyl 2-aminobenzoate C8H9NO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	24.12 °C	297.27 K
CSID	13858096	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	151.1626	H bond donors	2	ACD/LogP	2.04
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.17 g/cm³
SMILES	O=C(OC)c1ccccc1N
STD InChIKey	VAMXMNNIEUEQDV-UHFFFAOYAV
Melting Points
24.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
24.00	Alfa Aesar
24.00	Oxford University MSDS
24.50	PHYSPROP

methyl 2,4-dihydroxybenzoate C8H8O4^{3, 64}

mp °C	source
Compound Data
Melting point	118.75 °C	391.90 K
CSID	15663	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	168.1467	H bond donors	2	ACD/LogP	1.92
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.35 g/cm³
SMILES	O=C(OC)c1ccc(O)cc1O
STD InChIKey	IIFCLXHRIYTHPV-UHFFFAOYAU
Melting Points
118.00	Alfa Aesar
119.50	PHYSPROP

methyl 2,5-dichlorobenzoate C8H6Cl2O2^{3, 64}

mp °C	source
Compound Data
Melting point	38.75 °C	311.90 K
CSID	16951	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	205.038	H bond donors	0	ACD/LogP	3.06
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.35 g/cm³
SMILES	O=C(OC)c1cc(Cl)ccc1Cl
STD InChIKey	SPJQBGGHUDNAIC-UHFFFAOYAB
Melting Points
39.00	Alfa Aesar
38.50	PHYSPROP

methyl 3-bromobenzoate C8H7BrO2^{3, 7, 64}

mp °C	source
Compound Data
Melting point	32.33 °C	305.48 K
CSID	11573	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	215.044	H bond donors	0	ACD/LogP	2.88
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.50 g/cm³
SMILES	O=C(OC)c1cc(Br)ccc1
STD InChIKey	KMFJVYMFCAIRAN-UHFFFAOYAT
Melting Points
32.00	Alfa Aesar
33.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
32.00	PHYSPROP

methyl 3-hydroxy-2-naphthoate C12H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	74.25 °C	347.40 K
CSID	63350	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	202.206	H bond donors	1	ACD/LogP	3.46
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.26 g/cm³
SMILES	O=C(OC)c2cc1c(cccc1)cc2O
STD InChIKey	YVVBECLPRBAATK-UHFFFAOYAT
Melting Points
73.00	Alfa Aesar
75.50	PHYSPROP

methyl 3-hydroxybenzoate C8H8O3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	72.67 °C	345.82 K
CSID	79453	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	152.1473	H bond donors	1	ACD/LogP	1.89
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.21 g/cm³
SMILES	O=C(OC)c1cc(O)ccc1
STD InChIKey	YKUCHDXIBAQWSF-UHFFFAOYAO
Melting Points
74.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
71.00	Alfa Aesar
73.00	PHYSPROP

methyl 3-nitrobenzoate C8H7IO2^{7, 64}

mp °C	source
Compound Data
Melting point	54.25 °C	327.40 K
CSID	62471	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	262.0444	H bond donors	0	ACD/LogP	3.31
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.75 g/cm³
SMILES	O=C(OC)c1cc(I)ccc1
STD InChIKey	NPXOIGSBRLCOSD-UHFFFAOYAY
Melting Points
54.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
54.50	PHYSPROP

methyl 3,4-dimethoxybenzoate C10H12O4^{2, 3, 64}

mp °C	source
Compound Data
Melting point	59.93 °C	333.08 K
CSID	21159598	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	196.1999	H bond donors	0	ACD/LogP	2.06
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.12 g/cm³
SMILES	COc1cc(ccc1OC)C(=O)OC
STD InChIKey	BIGQPYZPEWAPBG-UHFFFAOYAL
Melting Points
60.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
59.00	Alfa Aesar
60.80	PHYSPROP

methyl 3,4,5-trimethoxybenzoate C11H14O5^{2, 3, 48, 64}

mp °C	source
Compound Data
Melting point	83.75 °C	356.90 K
CSID	15161	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	226.2259	H bond donors	0	ACD/LogP	1.74
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.13 g/cm³
SMILES	O=C(OC)c1cc(OC)c(OC)c(OC)c1
STD InChIKey	KACHFMOHOPLTNX-UHFFFAOYAF
Melting Points
84.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
83.00	Alfa Aesar
85.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
83.00	PHYSPROP

methyl 3,5-dimethoxybenzoate C10H12O4^{2, 3}

mp °C	source
Compound Data
Melting point	42.50 °C	315.65 K
CSID	21159597	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	196.1999	H bond donors	0	ACD/LogP	1.85
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.12 g/cm³
SMILES	COc1cc(cc(OC)c1)C(=O)OC
STD InChIKey	YXUIOVUOFQKWDM-UHFFFAOYAR
Melting Points
43.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
42.00	Alfa Aesar

methyl 4-aminobenzoate C8H9NO2^{3, 64, 70, 72}

mp °C	source
Compound Data
Melting point	111.75 °C	384.90 K
CSID	11585	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	151.1626	H bond donors	2	ACD/LogP	1.41
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.17 g/cm³
SMILES	O=C(OC)c1ccc(N)cc1
STD InChIKey	LZXXNPOYQCLXRS-UHFFFAOYAA
Melting Points
112.00	Alfa Aesar
110.50	PHYSPROP
114.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
110.50	Sigma-Aldrich

methyl 4-bromobenzoate C8H7BrO2^{3, 7, 64}

mp °C	source
Compound Data
Melting point	80.33 °C	353.48 K
CSID	11584	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	215.044	H bond donors	0	ACD/LogP	2.95
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.50 g/cm³
SMILES	O=C(OC)c1ccc(Br)cc1
STD InChIKey	CZNGTXVOZOWWKM-UHFFFAOYAF
Melting Points
79.00	Alfa Aesar
81.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
81.00	PHYSPROP

methyl 4-chloro-3-nitrobenzoate C8H6ClNO4^{3, 64}

mp °C	source
Compound Data
Melting point	81.50 °C	354.65 K
CSID	642951	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	215.5905	H bond donors	0	ACD/LogP	2.18
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.43 g/cm³
SMILES	O=[N+]([O-])c1cc(ccc1Cl)C(=O)OC
STD InChIKey	XRTKWPWDSUNLHS-UHFFFAOYAD
Melting Points
80.00	Alfa Aesar
83.00	PHYSPROP

methyl 4-chlorobenzoate C8H7ClO2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	43.50 °C	316.65 K
CSID	13669	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	170.593	H bond donors	0	ACD/LogP	2.76
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.22 g/cm³
SMILES	O=C(OC)c1ccc(Cl)cc1
STD InChIKey	LXNFVVDCCWUUKC-UHFFFAOYAM
Melting Points
44.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
43.00	Alfa Aesar
43.50	PHYSPROP

methyl 4-cyanobenzoate C9H7NO2^{3, 7, 48}

mp °C	source
Compound Data
Melting point	63.67 °C	336.82 K
CSID	63956	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	161.1574	H bond donors	0	ACD/LogP	1.85
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.18 g/cm³
SMILES	N#Cc1ccc(C(=O)OC)cc1
STD InChIKey	KKZMIDYKRKGJHG-UHFFFAOYAA
Melting Points
67.00	Alfa Aesar
62.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
62.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

methyl 4-formylbenzoate C9H8O3^{2, 3, 61}

mp °C	source
Compound Data
Melting point	60.67 °C	333.82 K
CSID	14559	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	164.158	H bond donors	0	ACD/LogP	2.05
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.18 g/cm³
SMILES	O=C(OC)c1ccc(C=O)cc1
STD InChIKey	FEIOASZZURHTHB-UHFFFAOYAD
Melting Points
60.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
61.00	Alfa Aesar
61.00	Oxford University MSDS

methyl 4-iodobenzoate C8H7IO2^{3, 7, 64}

mp °C	source
Compound Data
Melting point	114.93 °C	388.08 K
CSID	62484	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	262.0444	H bond donors	0	ACD/LogP	3.40
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.75 g/cm³
SMILES	O=C(OC)c1ccc(I)cc1
STD InChIKey	DYUWQWMXZHDZOR-UHFFFAOYAE
Melting Points
115.00	Alfa Aesar
115.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
114.80	PHYSPROP

methyl 4-methoxybenzoate C9H10O3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	49.67 °C	322.82 K
CSID	21108577	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	166.1739	H bond donors	0	ACD/LogP	2.27
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.10 g/cm³
SMILES	O=C(OC)c1ccc(OC)cc1
STD InChIKey	DDIZAANNODHTRB-UHFFFAOYAF
Melting Points
50.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
50.00	Alfa Aesar
49.00	PHYSPROP

methyl 4-methylbenzoate C9H10O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	34.73 °C	307.88 K
CSID	7175	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	150.1745	H bond donors	0	ACD/LogP	2.66
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.04 g/cm³
SMILES	O=C(OC)c1ccc(cc1)C
STD InChIKey	QSSJZLPUHJDYKF-UHFFFAOYAH
Melting Points
37.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
34.00	Alfa Aesar
33.20	PHYSPROP

methyl 4-nitrobenzoate C8H7NO4^{2, 3, 64}

mp °C	source
Compound Data
Melting point	95.67 °C	368.82 K
CSID	11586	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	181.1455	H bond donors	0	ACD/LogP	1.80
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.30 g/cm³
SMILES	O=[N+]([O-])c1ccc(C(=O)OC)cc1
STD InChIKey	YOJAHJGBFDPSDI-UHFFFAOYAX
Melting Points
96.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
96.00	Alfa Aesar
95.00	PHYSPROP

methyl 5-chloro-2-hydroxybenzoate C8H7ClO3^{3, 64}

mp °C	source
Compound Data
Melting point	48.00 °C	321.15 K
CSID	70085	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	186.5924	H bond donors	1	ACD/LogP	3.24
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.35 g/cm³
SMILES	Clc1cc(C(=O)OC)c(O)cc1
STD InChIKey	KJWHRMZKJXOWFC-UHFFFAOYAE
Melting Points
46.00	Alfa Aesar
50.00	PHYSPROP

methyl 5-chloro-2-nitrobenzoate C8H6ClNO4^{3, 64}

mp °C	source
Compound Data
Melting point	48.75 °C	321.90 K
CSID	149513	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	215.5905	H bond donors	0	ACD/LogP	2.37
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.43 g/cm³
SMILES	O=[N+]([O-])c1c(cc(Cl)cc1)C(=O)OC
STD InChIKey	JGBJHRKCUKTQOE-UHFFFAOYAV
Melting Points
49.00	Alfa Aesar
48.50	PHYSPROP

methyl acetylsalicylate C10H10O4^{7, 64}

mp °C	source
Compound Data
Melting point	51.75 °C	324.90 K
CSID	61759	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	194.184	H bond donors	0	ACD/LogP	1.47
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.18 g/cm³
SMILES	O=C(Oc1ccccc1C(=O)OC)C
STD InChIKey	ONWPLBKWMAUFGZ-UHFFFAOYAR
Melting Points
52.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
51.50	PHYSPROP

methyl acrylate C4H6O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-75.38 °C	197.77 K
CSID	7022	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	86.0892	H bond donors	0	ACD/LogP	0.79
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.92 g/cm³
SMILES	COC(=O)C=C
STD InChIKey	BAPJBEWLBFYGME-UHFFFAOYAO
Melting Points
-75.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-75.00	Alfa Aesar
-75.00	Oxford University MSDS
-76.50	PHYSPROP

methyl benzilate C15H14O3^{3, 64}

mp °C	source
Compound Data
Melting point	75.40 °C	348.55 K
CSID	59546	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	242.2699	H bond donors	1	ACD/LogP	3.01
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.19 g/cm³
SMILES	O=C(OC)C(O)(c1ccccc1)c2ccccc2
STD InChIKey	LJFIHTFNTGQZJL-UHFFFAOYAO
Melting Points
75.00	Alfa Aesar
75.80	PHYSPROP

methyl benzoate C8H8O2^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-12.75 °C	260.40 K
CSID	6883	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	136.1479	H bond donors	0	ACD/LogP	2.20
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.07 g/cm³
SMILES	O=C(OC)c1ccccc1
STD InChIKey	QPJVMBTYPHYUOC-UHFFFAOYAK
Melting Points
-12.00	Alfa Aesar
-12.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-12.00	Oxford University MSDS
-15.00	PHYSPROP

methyl carbamate C2H5NO2^{3, 64}

mp °C	source
Compound Data
Melting point	54.50 °C	327.65 K
CSID	11229	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	75.0666	H bond donors	2	ACD/LogP	-0.68
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.09 g/cm³
SMILES	O=C(OC)N
STD InChIKey	GTCAXTIRRLKXRU-UHFFFAOYAJ
Melting Points
55.00	Alfa Aesar
54.00	PHYSPROP

methyl carbazate C2H6N2O2^{3, 48, 64}

mp °C	source
Compound Data
Melting point	72.33 °C	345.48 K
CSID	72718	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	90.0812	H bond donors	3	ACD/LogP	-0.79
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.16 g/cm³
SMILES	O=C(OC)NN
STD InChIKey	WFJRIDQGVSJLLH-UHFFFAOYAE
Melting Points
72.00	Alfa Aesar
72.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
73.00	PHYSPROP

methyl chloroacetate C3H5ClO2^{3, 64}

mp °C	source
Compound Data
Melting point	-32.05 °C	241.10 K
CSID	13872667	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	108.5236	H bond donors	0	ACD/LogP	0.41
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	ClCC(=O)OC
STD InChIKey	QABLOFMHHSOFRJ-UHFFFAOYAJ
Melting Points
-32.00	Alfa Aesar
-32.10	PHYSPROP

methyl dichloroacetate C3H4Cl2O2^{3, 64}

mp °C	source
Compound Data
Melting point	-51.95 °C	221.20 K
CSID	8013	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	142.9687	H bond donors	0	ACD/LogP	0.99
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.36 g/cm³
SMILES	ClC(Cl)C(=O)OC
STD InChIKey	HKMLRUAPIDAGIE-UHFFFAOYAG
Melting Points
-52.00	Alfa Aesar
-51.90	PHYSPROP

methyl dodecanoate C13H26O2^{3, 64}

mp °C	source
Compound Data
Melting point	5.10 °C	278.25 K
CSID	7847	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	214.3443	H bond donors	0	ACD/LogP	5.49
Phase 25 °C	liquid/gas	Rotatable bonds	11	Predicted density	0.87 g/cm³
SMILES	O=C(OC)CCCCCCCCCCC
STD InChIKey	UQDUPQYQJKYHQI-UHFFFAOYAP
Melting Points
5.00	Alfa Aesar
5.20	PHYSPROP

methyl formate C2H4O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-99.75 °C	173.40 K
CSID	7577	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	60.052	H bond donors	0	ACD/LogP	-0.23
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.92 g/cm³
SMILES	O=COC
STD InChIKey	TZIHFWKZFHZASV-UHFFFAOYAI
Melting Points
-100.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-100.00	Alfa Aesar
-100.00	Oxford University MSDS
-99.00	PHYSPROP

methyl hydroquinone C7H8O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	128.67 °C	401.82 K
CSID	6983	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	124.1372	H bond donors	2	ACD/LogP	1.10
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.21 g/cm³
SMILES	Oc1ccc(O)c(c1)C
STD InChIKey	CNHDIAIOKMXOLK-UHFFFAOYAG
Melting Points
129.00	Alfa Aesar
129.00	Oxford University MSDS
128.00	PHYSPROP

methyl indole-3-carboxylate C10H9NO2^{3, 64}

mp °C	source
Compound Data
Melting point	150.75 °C	423.90 K
CSID	512092	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	175.184	H bond donors	1	ACD/LogP	2.54
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.25 g/cm³
SMILES	COC(=O)c2cnc1ccccc12
STD InChIKey	QXAUTQFAWKKNLM-UHFFFAOYAU
Melting Points
151.00	Alfa Aesar
150.50	PHYSPROP

methyl isobutyrate C5H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	-84.85 °C	188.30 K
CSID	10571	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	102.1317	H bond donors	0	ACD/LogP	1.06
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.89 g/cm³
SMILES	O=C(OC)C(C)C
STD InChIKey	BHIWKHZACMWKOJ-UHFFFAOYAO
Melting Points
-85.00	Alfa Aesar
-84.70	PHYSPROP

methyl isopropyl sulfide C4H10S^{4, 64}

mp °C	source
Compound Data
Melting point	-101.75 °C	171.40 K
CSID	14512	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	90.1872	H bond donors	0	ACD/LogP	1.77
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.83 g/cm³
SMILES	S(C(C)C)C
STD InChIKey	ROSSIHMZZJOVOU-UHFFFAOYAD
Melting Points
-102.00	American Petroleum Institute. Research Project 44; Selected ...
-101.50	PHYSPROP

methyl methacrylate C5H8O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-47.89 °C	225.26 K
CSID	6406	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	100.1158	H bond donors	0	ACD/LogP	1.35
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.91 g/cm³
SMILES	O=C(OC)\C(=C)C
STD InChIKey	VVQNEPGJFQJSBK-UHFFFAOYAN
Melting Points
-48.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-48.00	Alfa Aesar
-48.00	Oxford University MSDS
-47.55	PHYSPROP

methyl N-methylanthranilate C9H11NO2^{3, 64}

mp °C	source
Compound Data
Melting point	18.50 °C	291.65 K
CSID	21108245	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	165.1891	H bond donors	1	ACD/LogP	2.69
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.12 g/cm³
SMILES	CNc1ccccc1C(=O)OC
STD InChIKey	GVOWHGSUZUUUDR-UHFFFAOYAS
Melting Points
18.00	Alfa Aesar
19.00	PHYSPROP

methyl nicotinate C7H7NO2^{3, 64}

mp °C	source
Compound Data
Melting point	42.25 °C	315.40 K
CSID	21111785	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	137.136	H bond donors	0	ACD/LogP	0.88
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.14 g/cm³
SMILES	O=C(OC)c1cccnc1
STD InChIKey	YNBADRVTZLEFNH-UHFFFAOYAU
Melting Points
42.00	Alfa Aesar
42.50	PHYSPROP

methyl palmitate C17H34O2^{3, 64}

mp °C	source
Compound Data
Melting point	30.50 °C	303.65 K
CSID	7889	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	270.4507	H bond donors	0	ACD/LogP	7.62
Phase 25 °C	solid	Rotatable bonds	15	Predicted density	0.86 g/cm³
SMILES	O=C(OC)CCCCCCCCCCCCCCC
STD InChIKey	FLIACVVOZYBSBS-UHFFFAOYAK
Melting Points
31.00	Alfa Aesar
30.00	PHYSPROP

methyl phenyl sulfone C7H8O2S^{3, 64}

mp °C	source
Compound Data
Melting point	86.50 °C	359.65 K
CSID	17347	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	156.2022	H bond donors	0	ACD/LogP	0.50
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.19 g/cm³
SMILES	O=S(=O)(c1ccccc1)C
STD InChIKey	JCDWETOKTFWTHA-UHFFFAOYAQ
Melting Points
87.00	Alfa Aesar
86.00	PHYSPROP

methyl phenylsulfonylacetate C9H10O4S^{3, 64}

mp °C	source
Compound Data
Melting point	32.50 °C	305.65 K
CSID	483123	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	214.2383	H bond donors	0	ACD/LogP	0.70
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.28 g/cm³
SMILES	COC(=O)CS(=O)(=O)c1ccccc1
STD InChIKey	NLEAIFBNKPYTGN-UHFFFAOYAT
Melting Points
30.00	Alfa Aesar
35.00	PHYSPROP

methyl propionate C4H8O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-87.88 °C	185.27 K
CSID	10653	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	88.1051	H bond donors	0	ACD/LogP	0.71
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.90 g/cm³
SMILES	O=C(OC)CC
STD InChIKey	RJUFJBKOKNCXHH-UHFFFAOYAS
Melting Points
-88.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-88.00	Alfa Aesar
-88.00	Oxford University MSDS
-87.50	PHYSPROP

methyl salicylate C8H8O3^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-8.25 °C	264.90 K
CSID	13848808	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	152.1473	H bond donors	1	ACD/LogP	2.23
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.21 g/cm³
SMILES	O=C(OC)c1ccccc1O
STD InChIKey	OSWPMRLSEDHDFF-UHFFFAOYAD
Melting Points
-7.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-9.00	Alfa Aesar
-9.00	Oxford University MSDS
-8.00	PHYSPROP

methyl stearate C19H38O2^{3, 64}

mp °C	source
Compound Data
Melting point	39.55 °C	312.70 K
CSID	7909	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	298.5038	H bond donors	0	ACD/LogP	8.68
Phase 25 °C	solid	Rotatable bonds	17	Predicted density	0.86 g/cm³
SMILES	O=C(OC)CCCCCCCCCCCCCCCCC
STD InChIKey	HPEUJPJOZXNMSJ-UHFFFAOYAE
Melting Points
40.00	Alfa Aesar
39.10	PHYSPROP

methyl succinate C5H8O4^{61, 64}

mp °C	source
Compound Data
Melting point	57.75 °C	330.90 K
CSID	69896	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	132.1146	H bond donors	1	ACD/LogP	-0.21
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.21 g/cm³
SMILES	O=C(O)CCC(=O)OC
STD InChIKey	JDRMYOQETPMYQX-UHFFFAOYAV
Melting Points
57.50	Oxford University MSDS
58.00	PHYSPROP

methyl t-butyl ether C5H12O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-108.90 °C	164.25 K
CSID	14672	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	88.1482	H bond donors	0	ACD/LogP	1.15
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.75 g/cm³
SMILES	O(C(C)(C)C)C
STD InChIKey	BZLVMXJERCGZMT-UHFFFAOYAA
Melting Points
-109.00	Alfa Aesar
-109.00	American Petroleum Institute. Research Project 44; Selected ...
-109.00	Oxford University MSDS
-108.60	PHYSPROP

methyl terephthalate C9H8O4^{2, 64}

mp °C	source
Compound Data
Melting point	221.50 °C	494.65 K
CSID	14760	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	180.1574	H bond donors	1	ACD/LogP	2.30
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.29 g/cm³
SMILES	O=C(OC)c1ccc(C(=O)O)cc1
STD InChIKey	REIDAMBAPLIATC-UHFFFAOYAP
Melting Points
221.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
222.00	PHYSPROP

methyl tetradecanoate C15H30O2^{3, 64}

mp °C	source
Compound Data
Melting point	18.50 °C	291.65 K
CSID	29024	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	242.3975	H bond donors	0	ACD/LogP	6.55
Phase 25 °C	liquid/gas	Rotatable bonds	13	Predicted density	0.87 g/cm³
SMILES	O=C(OC)CCCCCCCCCCCCC
STD InChIKey	ZAZKJZBWRNNLDS-UHFFFAOYAX
Melting Points
18.00	Alfa Aesar
19.00	PHYSPROP

methyl trichloroacetate C3H3Cl3O2^{3, 64}

mp °C	source
Compound Data
Melting point	-17.75 °C	255.40 K
CSID	11246	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	177.4137	H bond donors	0	ACD/LogP	2.11
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.53 g/cm³
SMILES	ClC(Cl)(Cl)C(=O)OC
STD InChIKey	VHFUHRXYRYWELT-UHFFFAOYAW
Melting Points
-18.00	Alfa Aesar
-17.50	PHYSPROP

methylamine CH5N^{61, 64}

mp °C	source
Compound Data
Melting point	-93.20 °C	179.95 K
CSID	6089	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	31.0571	H bond donors	2	ACD/LogP	-0.66
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.64 g/cm³
SMILES	NC
STD InChIKey	BAVYZALUXZFZLV-UHFFFAOYAN
Melting Points
-93.00	Oxford University MSDS
-93.40	PHYSPROP

methylcyclohexane C7H14^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-126.65 °C	146.50 K
CSID	7674	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	98.1861	H bond donors	0	ACD/LogP	3.70
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.78 g/cm³
SMILES	CC1CCCCC1
STD InChIKey	UAEPNZWRGJTJPN-UHFFFAOYAG
Melting Points
-126.00	Alfa Aesar
-127.00	American Petroleum Institute. Research Project 44; Selected ...
-127.00	Oxford University MSDS
-126.60	PHYSPROP

methylcyclopentane C6H12^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-142.50 °C	130.65 K
CSID	7024	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	84.1595	H bond donors	0	ACD/LogP	3.31
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.77 g/cm³
SMILES	CC1CCCC1
STD InChIKey	GDOPTJXRTPNYNR-UHFFFAOYAS
Melting Points
-143.00	Alfa Aesar
-142.00	American Petroleum Institute. Research Project 44; Selected ...
-142.50	PHYSPROP

methylparaben C8H8O3^{2, 3, 35, 44, 61, 64, 70}

mp °C	source
Compound Data
Melting point	129.43 °C	402.58 K
CSID	7176	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	152.1473	H bond donors	1	ACD/LogP	1.88
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.21 g/cm³
SMILES	COC(=O)c1ccc(cc1)O
STD InChIKey	LXCFILQKKLGQFO-UHFFFAOYAH
Melting Points
128.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
127.00	Alfa Aesar
131.00	EPISuite-ChemSpider
131.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
127.00	Oxford University MSDS
131.00	PHYSPROP
131.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

methylphosphonic acid CH5O3P^{3, 61, 64}

mp °C	source
Compound Data
Melting point	106.50 °C	379.65 K
CSID	13220	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	96.0224	H bond donors	2	ACD/LogP	-2.02
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.50 g/cm³
SMILES	O=P(O)(O)C
STD InChIKey	YACKEPLHDIMKIO-UHFFFAOYAB
Melting Points
105.00	Alfa Aesar
106.00	Oxford University MSDS
108.50	PHYSPROP

methylphosphonic dichloride CH3Cl2OP^{61, 64}

mp °C	source
Compound Data
Melting point	35.50 °C	308.65 K
CSID	12150	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	132.9137	H bond donors	0	ACD/LogP	0.26
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.45 g/cm³
SMILES	ClP(Cl)(=O)C
STD InChIKey	SCLFRABIDYGTAZ-UHFFFAOYAS
Melting Points
35.00	Oxford University MSDS
36.00	PHYSPROP

methyltriacetoxysilane C7H12O6Si^{3, 64}

mp °C	source
Compound Data
Melting point	41.75 °C	314.90 K
CSID	70319	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	220.2521	H bond donors	0	ACD/LogP	1.37
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.16 g/cm³
SMILES	O=C(O[Si](OC(=O)C)(OC(=O)C)C)C
STD InChIKey	TVJPBVNWVPUZBM-UHFFFAOYAG
Melting Points
43.00	Alfa Aesar
40.50	PHYSPROP

methyltriphenylsilane C19H18Si^{3, 64}

mp °C	source
Compound Data
Melting point	68.25 °C	341.40 K
CSID	455964	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	274.4317	H bond donors	0	ACD/LogP	6.42
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.04 g/cm³
SMILES	c1(ccccc1)[Si](c2ccccc2)(c3ccccc3)C
STD InChIKey	GIGVICQLYWGMGW-UHFFFAOYAN
Melting Points
67.00	Alfa Aesar
69.50	PHYSPROP

metoclopramide C14H22ClN3O2^{9, 32, 44, 48, 64}

mp °C	source
Compound Data
Melting point	147.16 °C	420.31 K
CSID	4024	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	299.7964	H bond donors	3	ACD/LogP	2.22
Phase 25 °C	solid	Rotatable bonds	8	Predicted density	1.16 g/cm³
SMILES	Clc1cc(c(OC)cc1N)C(=O)NCCN(CC)CC
STD InChIKey	TTWJBBZEZQICBI-UHFFFAOYAD
Melting Points
147.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
147.25	DrugBank
147.30	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
147.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
147.25	PHYSPROP

metopimazine C22H27N3O3S2^{9, 64}

mp °C	source
Compound Data
Melting point	170.25 °C	443.40 K
CSID	24584	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	445.5981	H bond donors	2	ACD/LogP	2.87
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.29 g/cm³
SMILES	O=S(=O)(c2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCC(C(=O)N)CC4)C
STD InChIKey	BQDBKDMTIJBJLA-UHFFFAOYAM
Melting Points
170.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
170.50	PHYSPROP

metoxuran C10H13ClN2O2^{64, 70}

mp °C	source
Compound Data
Melting point	126.75 °C	399.90 K
CSID	27749	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	228.6754	H bond donors	1	ACD/LogP	1.80
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.25 g/cm³
SMILES	Clc1cc(ccc1OC)NC(=O)N(C)C
STD InChIKey	DSRNRYQBBJQVCW-UHFFFAOYAL
Melting Points
126.50	PHYSPROP
127.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

metronidazole C6H9N3O3^{32, 44, 61, 70}

mp °C	source
Compound Data
Melting point	159.75 °C	432.90 K
CSID	4029	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	171.154	H bond donors	1	ACD/LogP	-0.01
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.45 g/cm³
SMILES	[O-][N+](=O)c1cnc(n1CCO)C
STD InChIKey	VAOCPAMSLUNLGC-UHFFFAOYAG
Melting Points
160.00	DrugBank
159.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
160.00	Oxford University MSDS
160.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

Michler's ketone C17H20N2O^{3, 64}

mp °C	source
Compound Data
Melting point	177.00 °C	450.15 K
CSID	6764	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	268.3535	H bond donors	0	ACD/LogP	3.87
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.10 g/cm³
SMILES	O=C(c1ccc(N(C)C)cc1)c2ccc(N(C)C)cc2
STD InChIKey	VVBLNCFGVYUYGU-UHFFFAOYAE
Melting Points
175.00	Alfa Aesar
179.00	PHYSPROP

moricizine C22H25N3O4S^{9, 32, 48, 64}

mp °C	source
Compound Data
Melting point	156.25 °C	429.40 K
CSID	31872	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	427.5166	H bond donors	1	ACD/LogP	2.33
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.31 g/cm³
SMILES	O=C(OCC)Nc2cc1N(c3c(Sc1cc2)cccc3)C(=O)CCN4CCOCC4
STD InChIKey	FUBVWMNBEHXPSU-UHFFFAOYAD
Melting Points
156.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
156.50	DrugBank
156.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
156.50	PHYSPROP

morphazinamide C10H14N4O2^{9, 64}

mp °C	source
Compound Data
Melting point	118.75 °C	391.90 K
CSID	63555	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	222.2438	H bond donors	1	ACD/LogP	-1.07
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.23 g/cm³
SMILES	O=C(NCN1CCOCC1)c2nccnc2
STD InChIKey	GVTLAVKAVSKBKK-UHFFFAOYAT
Melting Points
119.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
118.50	PHYSPROP

morpholine C4H9NO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-4.93 °C	268.22 K
CSID	13837537	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	87.1204	H bond donors	1	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.93 g/cm³
SMILES	C1CNCCO1
STD InChIKey	YNAVUWVOSKDBBP-UHFFFAOYAU
Melting Points
-5.00	Alfa Aesar
-5.00	Oxford University MSDS
-4.80	PHYSPROP

moxaverine C20H21NO2^{9, 48, 64}

mp °C	source
Compound Data
Melting point	78.17 °C	351.32 K
CSID	64045	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	307.3862	H bond donors	0	ACD/LogP	5.00
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.11 g/cm³
SMILES	O(c1cc2c(cc1OC)cc(nc2Cc3ccccc3)CC)C
STD InChIKey	MYCMTMIGRXJNSO-UHFFFAOYAK
Melting Points
78.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
78.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
78.50	PHYSPROP

MPTP C12H15N^{61, 64}

mp °C	source
Compound Data
Melting point	39.25 °C	312.40 K
CSID	1346	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	173.2542	H bond donors	0	ACD/LogP	2.28
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.00 g/cm³
SMILES	c2c(/C1=C/CN(C)CC1)cccc2
STD InChIKey	PLRACCBDVIHHLZ-UHFFFAOYAV
Melting Points
38.50	Oxford University MSDS
40.00	PHYSPROP

myristamide C14H29NO^{3, 64}

mp °C	source
Compound Data
Melting point	105.00 °C	378.15 K
CSID	62698	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	227.3862	H bond donors	2	ACD/LogP	5.14
Phase 25 °C	solid	Rotatable bonds	12	Predicted density	0.87 g/cm³
SMILES	O=C(N)CCCCCCCCCCCCC
STD InChIKey	QEALYLRSRQDCRA-UHFFFAOYAT
Melting Points
106.00	Alfa Aesar
104.00	PHYSPROP

myristic acid C14H28O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	54.67 °C	327.82 K
CSID	10539	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	228.3709	H bond donors	1	ACD/LogP	5.79
Phase 25 °C	solid	Rotatable bonds	12	Predicted density	0.90 g/cm³
SMILES	CCCCCCCCCCCCCC(=O)O
STD InChIKey	TUNFSRHWOTWDNC-UHFFFAOYAZ
Melting Points
55.00	Alfa Aesar
55.10	Oxford University MSDS
53.90	PHYSPROP

N-(2-bromoethyl)phthalimide C10H8BrNO2^{3, 64}

mp °C	source
Compound Data
Melting point	82.25 °C	355.40 K
CSID	10848	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	254.08	H bond donors	0	ACD/LogP	2.53
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.66 g/cm³
SMILES	O=C2c1ccccc1C(=O)N2CCBr
STD InChIKey	CHZXTOCAICMPQR-UHFFFAOYAF
Melting Points
82.00	Alfa Aesar
82.50	PHYSPROP

N-(2-fluorenyl)acetamide C15H13NO^{61, 64}

mp °C	source
Compound Data
Melting point	193.50 °C	466.65 K
CSID	5686	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	223.2698	H bond donors	1	ACD/LogP	3.03
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.23 g/cm³
SMILES	O=C(Nc3ccc2c1ccccc1Cc2c3)C
STD InChIKey	CZIHNRWJTSTCEX-UHFFFAOYAF
Melting Points
194.00	Oxford University MSDS
193.00	PHYSPROP

N-(2-hydroxyphenyl)acetamide C8H9NO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	207.00 °C	480.15 K
CSID	11477	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	151.1626	H bond donors	2	ACD/LogP	0.72
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.25 g/cm³
SMILES	O=C(Nc1ccccc1O)C
STD InChIKey	ADVGKWPZRIDURE-UHFFFAOYAG
Melting Points
207.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
208.00	Alfa Aesar
205.00	Oxford University MSDS
208.00	PHYSPROP

n-(2-nitrophenyl)acetamide C8H8N2O3^{3, 64}

mp °C	source
Compound Data
Melting point	93.00 °C	366.15 K
CSID	10619	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	180.1607	H bond donors	1	ACD/LogP	1.00
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.34 g/cm³
SMILES	O=C(Nc1ccccc1[N+]([O-])=O)C
STD InChIKey	BUNFNRVLMKHKIT-UHFFFAOYAY
Melting Points
92.00	Alfa Aesar
94.00	PHYSPROP

N-(3-bromopropyl)phthalimide C11H10BrNO2^{3, 64}

mp °C	source
Compound Data
Melting point	74.50 °C	347.65 K
CSID	20311	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	268.1066	H bond donors	0	ACD/LogP	2.85
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.58 g/cm³
SMILES	O=C2c1ccccc1C(=O)N2CCCBr
STD InChIKey	VKJCJJYNVIYVQR-UHFFFAOYAX
Melting Points
74.00	Alfa Aesar
75.00	PHYSPROP

N-(3-fluorophenyl)acetamide C8H8FNO^{3, 64}

mp °C	source
Compound Data
Melting point	85.50 °C	358.65 K
CSID	9218	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	153.1536	H bond donors	1	ACD/LogP	1.61
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.21 g/cm³
SMILES	O=C(Nc1cccc(F)c1)C
STD InChIKey	AQLLDCFUQXGLHM-UHFFFAOYAE
Melting Points
88.00	Alfa Aesar
83.00	PHYSPROP

N-(3-methylphenyl)acetamide C9H11NO^{61, 64}

mp °C	source
Compound Data
Melting point	65.25 °C	338.40 K
CSID	11332993	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	149.1897	H bond donors	1	ACD/LogP	1.54
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.07 g/cm³
SMILES	Cc1cccc(NC(C)=O)c1
STD InChIKey	ALMHSXDYCFOZQD-UHFFFAOYAI
Melting Points
65.00	Oxford University MSDS
65.50	PHYSPROP

N-(4-bromophenyl)acetamide C8H8BrNO^{2, 3, 64}

mp °C	source
Compound Data
Melting point	167.67 °C	440.82 K
CSID	7399	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	214.0592	H bond donors	1	ACD/LogP	2.29
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.54 g/cm³
SMILES	Brc1ccc(NC(=O)C)cc1
STD InChIKey	MSLICLMCQYQNPK-UHFFFAOYAL
Melting Points
166.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
169.00	Alfa Aesar
168.00	PHYSPROP

N-(4-fluorophenyl)acetanilide C8H8FNO^{3, 64}

mp °C	source
Compound Data
Melting point	153.00 °C	426.15 K
CSID	9225	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	153.1536	H bond donors	1	ACD/LogP	1.47
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.21 g/cm³
SMILES	O=C(Nc1ccc(F)cc1)C
STD InChIKey	JHEFOJNPLXSWNZ-UHFFFAOYAX
Melting Points
152.00	Alfa Aesar
154.00	PHYSPROP

N-(4-methylphenyl)acetamide C9H11NO^{3, 64}

mp °C	source
Compound Data
Melting point	150.50 °C	423.65 K
CSID	10243171	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	149.1897	H bond donors	1	ACD/LogP	1.54
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.07 g/cm³
SMILES	Cc1ccc(NC(C)=O)cc1
STD InChIKey	YICAMJWHIUMFDI-UHFFFAOYAN
Melting Points
149.00	Alfa Aesar
152.00	PHYSPROP

N-(methylcarbamoyl)acetamid C4H8N2O2^{48, 64}

mp °C	source
Compound Data
Melting point	179.25 °C	452.40 K
CSID	62546	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	116.1185	H bond donors	2	ACD/LogP	-0.62
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.09 g/cm³
SMILES	O=C(NC(=O)NC)C
STD InChIKey	XRVHSOXXNQTWAW-UHFFFAOYAT
Melting Points
178.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
180.50	PHYSPROP

N-acetylglycinamide C4H8N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	139.75 °C	412.90 K
CSID	68309	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	116.1185	H bond donors	3	ACD/LogP	-2.35
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.15 g/cm³
SMILES	O=C(NC(=O)CN)C
STD InChIKey	UUBCNZXOFCAIOX-UHFFFAOYAB
Melting Points
138.00	Alfa Aesar
141.50	PHYSPROP

N-acetylhydrazobenzene C8H10N2O^{3, 64}

mp °C	source
Compound Data
Melting point	129.75 °C	402.90 K
CSID	7951	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	150.1778	H bond donors	2	ACD/LogP	0.84
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.14 g/cm³
SMILES	O=C(NNc1ccccc1)C
STD InChIKey	UICBCXONCUFSOI-UHFFFAOYAT
Melting Points
130.00	Alfa Aesar
129.50	PHYSPROP

N-acetylimidazole C5H6N2O^{3, 64}

mp °C	source
Compound Data
Melting point	101.50 °C	374.65 K
CSID	16257	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	110.1139	H bond donors	0	ACD/LogP	-0.34
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.14 g/cm³
SMILES	O=C(n1ccnc1)C
STD InChIKey	VIHYIVKEECZGOU-UHFFFAOYAL
Melting Points
101.00	Alfa Aesar
102.00	PHYSPROP

N-acetylmorpholine C6H11NO2^{3, 64}

mp °C	source
Compound Data
Melting point	12.25 °C	285.40 K
CSID	14787	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	129.157	H bond donors	0	ACD/LogP	-0.32
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.08 g/cm³
SMILES	O=C(N1CCOCC1)C
STD InChIKey	KYWXRBNOYGGPIZ-UHFFFAOYAL
Melting Points
10.00	Alfa Aesar
14.50	PHYSPROP

N-benzylbenzamide C14H13NO^{3, 48}

mp °C	source
Compound Data
Melting point	105.50 °C	378.65 K
CSID	66512	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	211.2591	H bond donors	1	ACD/LogP	2.95
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.11 g/cm³
SMILES	O=C(NCc1ccccc1)c2ccccc2
STD InChIKey	LKQUCICFTHBFAL-UHFFFAOYAQ
Melting Points
106.00	Alfa Aesar
105.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

n-bromoacetamide C2H4BrNO^{3, 64}

mp °C	source
Compound Data
Melting point	103.75 °C	376.90 K
CSID	4200	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	137.9633	H bond donors	1	ACD/LogP	0.44
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.71 g/cm³
SMILES	BrNC(=O)C
STD InChIKey	VBTQNRFWXBXZQR-UHFFFAOYAA
Melting Points
104.00	Alfa Aesar
103.50	PHYSPROP

n-butylbenzene C10H14^{3, 4, 32, 61, 64}

mp °C	source
Compound Data
Melting point	-87.96 °C	185.19 K
CSID	7419	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	4.27
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.86 g/cm³
SMILES	c1ccccc1CCCC
STD InChIKey	OCKPCBLVNKHBMX-UHFFFAOYAJ
Melting Points
-88.00	Alfa Aesar
-88.00	American Petroleum Institute. Research Project 44; Selected ...
-87.90	DrugBank
-88.00	Oxford University MSDS
-87.90	PHYSPROP

N-butylurea C5H12N2O^{3, 64}

mp °C	source
Compound Data
Melting point	96.00 °C	369.15 K
CSID	11107	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	116.1616	H bond donors	3	ACD/LogP	0.37
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	0.96 g/cm³
SMILES	O=C(N)NCCCC
STD InChIKey	CNWSQCLBDWYLAN-UHFFFAOYAX
Melting Points
95.00	Alfa Aesar
97.00	PHYSPROP

N-chlorosuccinimide C4H4ClNO2^{3, 64}

mp °C	source
Compound Data
Melting point	149.00 °C	422.15 K
CSID	29129	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	133.5331	H bond donors	0	ACD/LogP	-0.87
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.50 g/cm³
SMILES	O=C1N(Cl)C(=O)CC1
STD InChIKey	JRNVZBWKYDBUCA-UHFFFAOYAN
Melting Points
148.00	Alfa Aesar
150.00	PHYSPROP

N-cyclohexyl-4-methylbenzenesulfonamide C13H19NO2S^{3, 61}

mp °C	source
Compound Data
Melting point	86.25 °C	359.40 K
CSID	6381	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	253.3605	H bond donors	1	ACD/LogP	3.49
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.18 g/cm³
SMILES	O=S(=O)(NC1CCCCC1)c2ccc(cc2)C
STD InChIKey	DKYVVNLWACXMDW-UHFFFAOYAU
Melting Points
88.00	Alfa Aesar
84.50	Oxford University MSDS

N-cyclohexylaniline C12H17N^{3, 64}

mp °C	source
Compound Data
Melting point	15.50 °C	288.65 K
CSID	67145	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	175.2701	H bond donors	1	ACD/LogP	3.65
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.02 g/cm³
SMILES	c2c(NC1CCCCC1)cccc2
STD InChIKey	TXTHKGMZDDTZFD-UHFFFAOYAU
Melting Points
15.00	Alfa Aesar
16.00	PHYSPROP

N-ethyl-4-nitroaniline C8H10N2O2^{61, 64}

mp °C	source
Compound Data
Melting point	96.50 °C	369.65 K
CSID	18227	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	166.1772	H bond donors	1	ACD/LogP	2.57
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.21 g/cm³
SMILES	[O-][N+](=O)c1ccc(NCC)cc1
STD InChIKey	XBNNLAWQCMDISJ-UHFFFAOYAU
Melting Points
96.00	Oxford University MSDS
97.00	PHYSPROP

N-ethylaniline C8H11N^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-63.62 °C	209.52 K
CSID	7387	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	121.1796	H bond donors	1	ACD/LogP	2.13
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.97 g/cm³
SMILES	N(c1ccccc1)CC
STD InChIKey	OJGMBLNIHDZDGS-UHFFFAOYAD
Melting Points
-63.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-64.00	Alfa Aesar
-64.00	Oxford University MSDS
-63.50	PHYSPROP

N-ethylmaleimide C6H7NO2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	44.83 °C	317.98 K
CSID	4209	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	125.1253	H bond donors	0	ACD/LogP	0.68
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.21 g/cm³
SMILES	O=C1\C=C/C(=O)N1CC
STD InChIKey	HDFGOPSGAURCEO-UHFFFAOYAE
Melting Points
45.00	Alfa Aesar
44.00	Oxford University MSDS
45.50	PHYSPROP

N-ethylphthalimide C10H9NO2^{3, 64}

mp °C	source
Compound Data
Melting point	77.50 °C	350.65 K
CSID	19862	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	175.184	H bond donors	0	ACD/LogP	2.09
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.25 g/cm³
SMILES	O=C2c1ccccc1C(=O)N2CC
STD InChIKey	JZDSOQSUCWVBMV-UHFFFAOYAZ
Melting Points
76.00	Alfa Aesar
79.00	PHYSPROP

N-formylmorpholine C5H9NO2^{3, 64}

mp °C	source
Compound Data
Melting point	21.50 °C	294.65 K
CSID	19231	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	115.1305	H bond donors	0	ACD/LogP	-1.30
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.21 g/cm³
SMILES	O=CN1CCOCC1
STD InChIKey	LCEDQNDDFOCWGG-UHFFFAOYAJ
Melting Points
22.00	Alfa Aesar
21.00	PHYSPROP

N-hydroxysuccinimide C4H5NO3^{3, 61}

mp °C	source
Compound Data
Melting point	96.75 °C	369.90 K
CSID	72416	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	115.0874	H bond donors	1	ACD/LogP	-2.00
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.65 g/cm³
SMILES	O=C1N(O)C(=O)CC1
STD InChIKey	NQTADLQHYWFPDB-UHFFFAOYAM
Melting Points
97.00	Alfa Aesar
96.50	Oxford University MSDS

N-isopropyl-N'-phenyl-p-phenylenediamine C15H18N2^{3, 64}

mp °C	source
Compound Data
Melting point	75.50 °C	348.65 K
CSID	7292	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	226.3168	H bond donors	2	ACD/LogP	2.83
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.09 g/cm³
SMILES	N(c1ccc(cc1)Nc2ccccc2)C(C)C
STD InChIKey	OUBMGJOQLXMSNT-UHFFFAOYAN
Melting Points
77.00	Alfa Aesar
74.00	PHYSPROP

N-methyl-2-nitroaniline C7H8N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	36.50 °C	309.65 K
CSID	62372	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	152.1506	H bond donors	1	ACD/LogP	2.18
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.26 g/cm³
SMILES	[O-][N+](=O)c1ccccc1NC
STD InChIKey	KFBOUJZFFJDYTA-UHFFFAOYAI
Melting Points
35.00	Alfa Aesar
38.00	PHYSPROP

N-methyl-4-nitroaniline C7H8N2O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	152.33 °C	425.48 K
CSID	7203	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	152.1506	H bond donors	1	ACD/LogP	2.04
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.26 g/cm³
SMILES	[O-][N+](=O)c1ccc(NC)cc1
STD InChIKey	XIFJZJPMHNUGRA-UHFFFAOYAM
Melting Points
153.00	Alfa Aesar
152.00	Oxford University MSDS
152.00	PHYSPROP

N-methylacetamide C3H7NO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	27.33 °C	300.48 K
CSID	6334	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	73.0938	H bond donors	1	ACD/LogP	-1.05
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	0.87 g/cm³
SMILES	O=C(NC)C
STD InChIKey	OHLUUHNLEMFGTQ-UHFFFAOYAK
Melting Points
27.00	Alfa Aesar
27.00	Oxford University MSDS
28.00	PHYSPROP

N-methylbenzamide C8H9NO^{3, 64}

mp °C	source
Compound Data
Melting point	80.50 °C	353.65 K
CSID	11460	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	135.1632	H bond donors	1	ACD/LogP	0.86
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.04 g/cm³
SMILES	O=C(NC)c1ccccc1
STD InChIKey	NCCHARWOCKOHIH-UHFFFAOYAK
Melting Points
79.00	Alfa Aesar
82.00	PHYSPROP

N-methylformanilide C8H9NO^{3, 64}

mp °C	source
Compound Data
Melting point	12.75 °C	285.90 K
CSID	60103	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	135.1632	H bond donors	0	ACD/LogP	1.09
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.08 g/cm³
SMILES	O=CN(c1ccccc1)C
STD InChIKey	JIKUXBYRTXDNIY-UHFFFAOYAF
Melting Points
11.00	Alfa Aesar
14.50	PHYSPROP

N-methylsuccinimide C5H7NO2^{3, 64}

mp °C	source
Compound Data
Melting point	68.50 °C	341.65 K
CSID	63882	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	113.1146	H bond donors	0	ACD/LogP	-0.95
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.22 g/cm³
SMILES	O=C1N(C(=O)CC1)C
STD InChIKey	KYEACNNYFNZCST-UHFFFAOYAZ
Melting Points
66.00	Alfa Aesar
71.00	PHYSPROP

n-octane C8H18^{3, 4, 32, 59, 64}

mp °C	source
Compound Data
Melting point	-56.89 °C	216.26 K
CSID	349	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	114.2285	H bond donors	0	ACD/LogP	5.01
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.71 g/cm³
SMILES	CCCCCCCC
STD InChIKey	TVMXDCGIABBOFY-UHFFFAOYAY
Melting Points
-57.00	Alfa Aesar
-57.00	American Petroleum Institute. Research Project 44; Selected ...
-56.80	DrugBank
-56.85	NIST Web Book
-56.80	PHYSPROP

N-p-tolyl-benzamide C14H13NO^{48, 64}

mp °C	source
Compound Data
Melting point	157.00 °C	430.15 K
CSID	10274392	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	211.2591	H bond donors	1	ACD/LogP	3.35
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.15 g/cm³
SMILES	Cc1ccc(cc1)NC(=O)c2ccccc2
STD InChIKey	YUIHXKGKVSVIEL-UHFFFAOYAA
Melting Points
156.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
158.00	PHYSPROP

n-pentylcyclohexane C11H22^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-57.83 °C	215.32 K
CSID	19110	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	154.2924	H bond donors	0	ACD/LogP	6.00
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.80 g/cm³
SMILES	C(CCC1CCCCC1)CC
STD InChIKey	HLTMUYBTNSVOFY-UHFFFAOYAD
Melting Points
-58.00	Alfa Aesar
-58.00	American Petroleum Institute. Research Project 44; Selected ...
-57.50	PHYSPROP

N-phenyl-1-naphthaleneamine C16H13N^{61, 64}

mp °C	source
Compound Data
Melting point	61.50 °C	334.65 K
CSID	6746	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	219.2811	H bond donors	1	ACD/LogP	4.20
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.16 g/cm³
SMILES	c3c(Nc1ccccc1)c2ccccc2cc3
STD InChIKey	XQVWYOYUZDUNRW-UHFFFAOYAN
Melting Points
61.00	Oxford University MSDS
62.00	PHYSPROP

N-phenylformamide C7H7NO^{3, 61, 64}

mp °C	source
Compound Data
Melting point	46.67 °C	319.82 K
CSID	7388	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	121.1366	H bond donors	1	ACD/LogP	1.15
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.14 g/cm³
SMILES	O=CNc1ccccc1
STD InChIKey	DYDNPESBYVVLBO-UHFFFAOYAU
Melting Points
47.00	Alfa Aesar
47.00	Oxford University MSDS
46.00	PHYSPROP

N-phenylglycine ethyl ester C10H13NO2^{3, 64}

mp °C	source
Compound Data
Melting point	57.50 °C	330.65 K
CSID	21159611	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	179.2157	H bond donors	1	ACD/LogP	1.79
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.11 g/cm³
SMILES	CCOC(=O)CNc1ccccc1
STD InChIKey	MLSGRWDEDYJNER-UHFFFAOYAC
Melting Points
57.00	Alfa Aesar
58.00	PHYSPROP

N-phenylmaleimide C10H7NO2^{3, 64}

mp °C	source
Compound Data
Melting point	89.75 °C	362.90 K
CSID	13073	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	173.1681	H bond donors	0	ACD/LogP	1.15
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.33 g/cm³
SMILES	c1ccc(cc1)N2C(=O)C=CC2=O
STD InChIKey	HIDBROSJWZYGSZ-UHFFFAOYAO
Melting Points
89.00	Alfa Aesar
90.50	PHYSPROP

N-phenylpyrrole C10H9N^{3, 64}

mp °C	source
Compound Data
Melting point	60.50 °C	333.65 K
CSID	11970	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	143.1852	H bond donors	0	ACD/LogP	3.08
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.97 g/cm³
SMILES	c1ccc(cc1)n2cccc2
STD InChIKey	GEZGAZKEOUKLBR-UHFFFAOYAM
Melting Points
59.00	Alfa Aesar
62.00	PHYSPROP

n-propyl formate C4H8O2^{3, 64}

mp °C	source
Compound Data
Melting point	-92.95 °C	180.20 K
CSID	7782	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	88.1051	H bond donors	0	ACD/LogP	0.83
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.90 g/cm³
SMILES	O=COCCC
STD InChIKey	KFNNIILCVOLYIR-UHFFFAOYAC
Melting Points
-93.00	Alfa Aesar
-92.90	PHYSPROP

n-propyl propionate C6H12O2^{3, 64}

mp °C	source
Compound Data
Melting point	-75.95 °C	197.20 K
CSID	7515	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	116.1583	H bond donors	0	ACD/LogP	1.77
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.89 g/cm³
SMILES	O=C(OCCC)CC
STD InChIKey	MCSINKKTEDDPNK-UHFFFAOYAX
Melting Points
-76.00	Alfa Aesar
-75.90	PHYSPROP

N-t-butylacrylamide C7H13NO^{3, 64}

mp °C	source
Compound Data
Melting point	128.75 °C	401.90 K
CSID	7589	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	127.1842	H bond donors	1	ACD/LogP	0.55
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.88 g/cm³
SMILES	O=C(\C=C)NC(C)(C)C
STD InChIKey	XFHJDMUEHUHAJW-UHFFFAOYAL
Melting Points
129.00	Alfa Aesar
128.50	PHYSPROP

N-vinylcarbazole C14H11N^{61, 64}

mp °C	source
Compound Data
Melting point	64.00 °C	337.15 K
CSID	14414	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	193.2438	H bond donors	0	ACD/LogP	4.61
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.05 g/cm³
SMILES	c1cccc3c1c2c(cccc2)n3\C=C
STD InChIKey	KKFHAJHLJHVUDM-UHFFFAOYAO
Melting Points
63.00	Oxford University MSDS
65.00	PHYSPROP

N,2,6-trichloroquinoneimine C6H2Cl3NO^{61, 64}

mp °C	source
Compound Data
Melting point	66.50 °C	339.65 K
CSID	7275	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	210.4452	H bond donors	0	ACD/LogP	1.64
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.61 g/cm³
SMILES	Cl\C1=CC(=N\Cl)/C=C(/Cl)C1=O
STD InChIKey	YHUMTHWQGWPJOQ-UHFFFAOYAO
Melting Points
67.00	Oxford University MSDS
66.00	PHYSPROP

N,N-dibenzylaniline C20H19N^{3, 64}

mp °C	source
Compound Data
Melting point	69.50 °C	342.65 K
CSID	60047	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	273.3716	H bond donors	0	ACD/LogP	6.06
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.10 g/cm³
SMILES	c1(ccccc1)CN(c2ccccc2)Cc3ccccc3
STD InChIKey	ISGXOWLMGOPVPB-UHFFFAOYAN
Melting Points
70.00	Alfa Aesar
69.00	PHYSPROP

N,N-diethylaniline C10H15N^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-38.20 °C	234.95 K
CSID	6794	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	149.2328	H bond donors	0	ACD/LogP	3.39
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.93 g/cm³
SMILES	N(c1ccccc1)(CC)CC
STD InChIKey	GGSUCNLOZRCGPQ-UHFFFAOYAA
Melting Points
-38.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-38.00	Alfa Aesar
-38.00	Oxford University MSDS
-38.80	PHYSPROP

N,N-dimethyl-2,2-diphenylacetamide C16H17NO^{61, 64}

mp °C	source
Compound Data
Melting point	134.25 °C	407.40 K
CSID	13133	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	239.3123	H bond donors	0	ACD/LogP	2.63
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.07 g/cm³
SMILES	O=C(N(C)C)C(c1ccccc1)c2ccccc2
STD InChIKey	QAHFOPIILNICLA-UHFFFAOYAX
Melting Points
133.50	Oxford University MSDS
135.00	PHYSPROP

N,N-dimethyl-3-nitroaniline C8H10N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	59.75 °C	332.90 K
CSID	21168823	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	166.1772	H bond donors	0	ACD/LogP	2.74
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.19 g/cm³
SMILES	CN(C)c1cccc(c1)[N+]([O-])=O
STD InChIKey	CJDICMLSLYHRPT-UHFFFAOYAB
Melting Points
59.00	Alfa Aesar
60.50	PHYSPROP

N,N-dimethyl-4-nitroaniline C8H10N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	164.50 °C	437.65 K
CSID	7210	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	166.1772	H bond donors	0	ACD/LogP	2.61
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.19 g/cm³
SMILES	[O-][N+](=O)c1ccc(N(C)C)cc1
STD InChIKey	QJAIOCKFIORVFU-UHFFFAOYAA
Melting Points
165.00	Alfa Aesar
164.00	PHYSPROP

N,N-dimethylaniline C8H11N^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	2.38 °C	275.52 K
CSID	924	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	121.1796	H bond donors	0	ACD/LogP	2.33
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.95 g/cm³
SMILES	N(c1ccccc1)(C)C
STD InChIKey	JLTDJTHDQAWBAV-UHFFFAOYAJ
Melting Points
3.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
2.00	Alfa Aesar
2.00	Oxford University MSDS
2.50	PHYSPROP

N,N-dimethyldodecylamine C14H31N^{3, 64}

mp °C	source
Compound Data
Melting point	-17.50 °C	255.65 K
CSID	7876	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	213.4026	H bond donors	0	ACD/LogP	5.91
Phase 25 °C	liquid/gas	Rotatable bonds	11	Predicted density	0.80 g/cm³
SMILES	N(CCCCCCCCCCCC)(C)C
STD InChIKey	YWFWDNVOPHGWMX-UHFFFAOYAY
Melting Points
-20.00	Alfa Aesar
-15.00	PHYSPROP

N,N-dimethylformamide C3H7NO^{2, 3, 32, 61, 64}

mp °C	source
Compound Data
Melting point	-60.76 °C	212.39 K
CSID	5993	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	73.0938	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.89 g/cm³
SMILES	CN(C)C=O
STD InChIKey	ZMXDDKWLCZADIW-UHFFFAOYAS
Melting Points
-61.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-61.00	Alfa Aesar
-60.40	DrugBank
-61.00	Oxford University MSDS
-60.40	PHYSPROP

N,N-dimethylglycine C4H9NO2^{3, 32, 64}

mp °C	source
Compound Data
Melting point	184.00 °C	457.15 K
CSID	653	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	103.1198	H bond donors	1	ACD/LogP	-0.30
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.07 g/cm³
SMILES	O=C(O)CN(C)C
STD InChIKey	FFDGPVCHZBVARC-UHFFFAOYAX
Melting Points
181.00	Alfa Aesar
185.50	DrugBank
185.50	PHYSPROP

N,N-dimethylurea C3H8N2O^{3, 64}

mp °C	source
Compound Data
Melting point	181.75 °C	454.90 K
CSID	11244	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	88.1084	H bond donors	2	ACD/LogP	-1.28
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.02 g/cm³
SMILES	O=C(N)N(C)C
STD InChIKey	YBBLOADPFWKNGS-UHFFFAOYAG
Melting Points
180.00	Alfa Aesar
183.50	PHYSPROP

N,N,N',N'-tetramethyl-p-phenylenediamine C10H16N2^{3, 64}

mp °C	source
Compound Data
Melting point	50.50 °C	323.65 K
CSID	21106585	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	164.2474	H bond donors	0	ACD/LogP	2.08
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.99 g/cm³
SMILES	CN(C)c1ccc(cc1)N(C)C
STD InChIKey	CJAOGUFAAWZWNI-UHFFFAOYAJ
Melting Points
50.00	Alfa Aesar
51.00	PHYSPROP

N,N'-dibenzylethylenediamine C16H20N2^{3, 64}

mp °C	source
Compound Data
Melting point	25.00 °C	298.15 K
CSID	8463	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	240.3434	H bond donors	2	ACD/LogP	2.86
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	1.03 g/cm³
SMILES	N(CCNCc1ccccc1)Cc2ccccc2
STD InChIKey	JUHORIMYRDESRB-UHFFFAOYAS
Melting Points
24.00	Alfa Aesar
26.00	PHYSPROP

N,N'-dibutylthiourea C9H20N2S^{3, 64}

mp °C	source
Compound Data
Melting point	65.00 °C	338.15 K
CSID	2005824	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	188.3335	H bond donors	2	ACD/LogP	2.84
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	0.94 g/cm³
SMILES	S=C(NCCCC)NCCCC
STD InChIKey	KFFQABQEJATQAT-UHFFFAOYAB
Melting Points
66.00	Alfa Aesar
64.00	PHYSPROP

N,N'-diethyloxamide C6H12N2O2^{3, 64}

mp °C	source
Compound Data
Melting point	177.50 °C	450.65 K
CSID	62423	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	144.1717	H bond donors	2	ACD/LogP	-0.23
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.03 g/cm³
SMILES	O=C(NCC)C(=O)NCC
STD InChIKey	FFYAVOJIYAAUNX-UHFFFAOYAN
Melting Points
180.00	Alfa Aesar
175.00	PHYSPROP

N,N'-diethylthiourea C5H12N2S^{3, 64}

mp °C	source
Compound Data
Melting point	77.50 °C	350.65 K
CSID	2016737	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	132.2272	H bond donors	2	ACD/LogP	0.72
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.99 g/cm³
SMILES	S=C(NCC)NCC
STD InChIKey	FLVIGYVXZHLUHP-UHFFFAOYAN
Melting Points
77.00	Alfa Aesar
78.00	PHYSPROP

N,N'-diethylurea C5H12N2O^{3, 64}

mp °C	source
Compound Data
Melting point	111.25 °C	384.40 K
CSID	11694	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	116.1616	H bond donors	2	ACD/LogP	0.05
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.92 g/cm³
SMILES	O=C(NCC)NCC
STD InChIKey	ZWAVGZYKJNOTPX-UHFFFAOYAT
Melting Points
110.00	Alfa Aesar
112.50	PHYSPROP

N,N'-diphenyl-p-phenylenediamine C18H16N2^{3, 64}

mp °C	source
Compound Data
Melting point	145.50 °C	418.65 K
CSID	6080	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	260.333	H bond donors	2	ACD/LogP	4.54
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.18 g/cm³
SMILES	c1ccc(cc1)Nc2ccc(cc2)Nc3ccccc3
STD InChIKey	UTGQNNCQYDRXCH-UHFFFAOYAQ
Melting Points
147.00	Alfa Aesar
144.00	PHYSPROP

N,N'-diphenylbenzidine C24H20N2^{3, 64}

mp °C	source
Compound Data
Melting point	247.50 °C	520.65 K
CSID	61577	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	336.429	H bond donors	2	ACD/LogP	6.34
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.17 g/cm³
SMILES	c4c(Nc1ccc(cc1)c3ccc(Nc2ccccc2)cc3)cccc4
STD InChIKey	FDRNXKXKFNHNCA-UHFFFAOYAV
Melting Points
248.00	Alfa Aesar
247.00	PHYSPROP

nalidixic acid C12H12N2O3^{3, 32, 44, 61, 64}

mp °C	source
Compound Data
Melting point	229.40 °C	502.55 K
CSID	4268	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	232.2353	H bond donors	1	ACD/LogP	1.19
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.33 g/cm³
SMILES	O=C\2c1c(nc(cc1)C)N(/C=C/2C(=O)O)CC
STD InChIKey	MHWLWQUZZRMNGJ-UHFFFAOYAS
Melting Points
229.00	Alfa Aesar
229.50	DrugBank
229.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
229.50	Oxford University MSDS
229.50	PHYSPROP

naphthalene-1-carbonitrile C11H7N^{3, 64}

mp °C	source
Compound Data
Melting point	36.75 °C	309.90 K
CSID	6585	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	153.18	H bond donors	0	ACD/LogP	2.89
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.13 g/cm³
SMILES	N#Cc2cccc1ccccc12
STD InChIKey	YJMNOKOLADGBKA-UHFFFAOYAU
Melting Points
36.00	Alfa Aesar
37.50	PHYSPROP

naphthalic anhydride C12H6O3^{3, 64}

mp °C	source
Compound Data
Melting point	270.50 °C	543.65 K
CSID	6438	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	198.1742	H bond donors	0	ACD/LogP	1.75
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.45 g/cm³
SMILES	O=C3OC(=O)c2cccc1cccc3c12
STD InChIKey	GRSMWKLPSNHDHA-UHFFFAOYAM
Melting Points
271.00	Alfa Aesar
270.00	PHYSPROP

neopentyl alcohol C5H12O^{3, 4, 64}

mp °C	source
Compound Data
Melting point	52.17 °C	325.32 K
CSID	6164	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	88.1482	H bond donors	1	ACD/LogP	1.04
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.81 g/cm³
SMILES	OCC(C)(C)C
STD InChIKey	KPSSIOMAKSHJJG-UHFFFAOYAJ
Melting Points
54.00	Alfa Aesar
50.00	American Petroleum Institute. Research Project 44; Selected ...
52.50	PHYSPROP

neopentyl glycol C5H12O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	127.25 °C	400.40 K
CSID	13835293	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	104.1476	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	0.98 g/cm³
SMILES	CC(C)(CO)CO
STD InChIKey	SLCVBVWXLSEKPL-UHFFFAOYAD
Melting Points
126.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
128.00	Alfa Aesar
125.00	Oxford University MSDS
130.00	PHYSPROP

nialamide C16H18N4O2^{32, 64}

mp °C	source
Compound Data
Melting point	151.30 °C	424.45 K
CSID	4317	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	298.3397	H bond donors	3	ACD/LogP	0.32
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.20 g/cm³
SMILES	O=C(NNCCC(=O)NCc1ccccc1)c2ccncc2
STD InChIKey	NOIIUHRQUVNIDD-UHFFFAOYAU
Melting Points
151.60	DrugBank
151.00	PHYSPROP

nicotinamide C6H6N2O^{3, 32, 44, 61, 64}

mp °C	source
Compound Data
Melting point	129.90 °C	403.05 K
CSID	911	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	122.1246	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.21 g/cm³
SMILES	c1cc(cnc1)C(=O)N
STD InChIKey	DFPAKSUCGFBDDF-UHFFFAOYAZ
Melting Points
130.00	Alfa Aesar
130.00	DrugBank
129.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
130.00	Oxford University MSDS
130.00	PHYSPROP

nicotinic acid C6H5NO2^{3, 32, 35, 44, 61, 64}

mp °C	source
Compound Data
Melting point	236.97 °C	510.12 K
CSID	913	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	123.1094	H bond donors	1	ACD/LogP	0.22
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	c1cc(cnc1)C(=O)O
STD InChIKey	PVNIIMVLHYAWGP-UHFFFAOYAA
Melting Points
238.00	Alfa Aesar
237.00	DrugBank
236.60	EPISuite-ChemSpider
236.60	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
237.00	Oxford University MSDS
236.60	PHYSPROP

nicotinyl alcohol C6H7NO^{3, 64}

mp °C	source
Compound Data
Melting point	-6.75 °C	266.40 K
CSID	7229	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	109.1259	H bond donors	1	ACD/LogP	-0.46
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.13 g/cm³
SMILES	OCc1cccnc1
STD InChIKey	MVQVNTPHUGQQHK-UHFFFAOYAK
Melting Points
-7.00	Alfa Aesar
-6.50	PHYSPROP

nitrobenzene C6H5NO2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	5.67 °C	278.82 K
CSID	7138	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	123.1094	H bond donors	0	ACD/LogP	1.92
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.22 g/cm³
SMILES	c1ccc(cc1)[N+](=O)[O-]
STD InChIKey	LQNUZADURLCDLV-UHFFFAOYAA
Melting Points
6.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
6.00	Alfa Aesar
5.00	Oxford University MSDS
5.70	PHYSPROP

nitroethane C2H5NO2^{3, 64}

mp °C	source
Compound Data
Melting point	-89.25 °C	183.90 K
CSID	6338	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	75.07	H bond donors	0	ACD/LogP	0.34
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.01 g/cm³
SMILES	CC[N+](=O)[O-]
STD InChIKey	MCSAJNNLRCFZED-UHFFFAOYAB
Melting Points
-89.00	Alfa Aesar
-89.50	PHYSPROP

nitrofen C12H7Cl2NO3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	70.17 °C	343.32 K
CSID	15010	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	284.0949	H bond donors	0	ACD/LogP	4.92
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.45 g/cm³
SMILES	Clc2cc(Cl)ccc2Oc1ccc([N+]([O-])=O)cc1
STD InChIKey	XITQUSLLOSKDTB-UHFFFAOYAU
Melting Points
70.00	Alfa Aesar
70.50	Oxford University MSDS
70.00	PHYSPROP

nitromethane CH3NO2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-28.83 °C	244.32 K
CSID	6135	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	61.04	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.05 g/cm³
SMILES	C[N+](=O)[O-]
STD InChIKey	LYGJENNIWJXYER-UHFFFAOYAW
Melting Points
-29.00	Alfa Aesar
-29.00	Oxford University MSDS
-28.50	PHYSPROP

nitrosobenzene C6H5NO^{61, 64}

mp °C	source
Compound Data
Melting point	66.75 °C	339.90 K
CSID	10989	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	107.11	H bond donors	0	ACD/LogP	2.01
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.04 g/cm³
SMILES	O=Nc1ccccc1
STD InChIKey	NLRKCXQQSUWLCH-UHFFFAOYAR
Melting Points
65.00	Oxford University MSDS
68.50	PHYSPROP

nonacosane C29H60^{61, 64}

mp °C	source
Compound Data
Melting point	64.85 °C	338.00 K
CSID	11903	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	408.7867	H bond donors	0	ACD/LogP	16.16
Phase 25 °C	solid	Rotatable bonds	26	Predicted density	0.81 g/cm³
SMILES	C(CCCCCCCCCCCCCCCCCCCCCC)CCCCCC
STD InChIKey	IGGUPRCHHJZPBS-UHFFFAOYAH
Melting Points
66.00	Oxford University MSDS
63.70	PHYSPROP

nonadecane C19H40^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	32.52 °C	305.67 K
CSID	11895	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	268.5209	H bond donors	0	ACD/LogP	10.39
Phase 25 °C	solid	Rotatable bonds	16	Predicted density	0.79 g/cm³
SMILES	CCCCCCCCCCCCCCCCCCC
STD InChIKey	LQERIDTXQFOHKA-UHFFFAOYAM
Melting Points
33.00	Alfa Aesar
32.00	American Petroleum Institute. Research Project 44; Selected ...
33.00	Oxford University MSDS
32.10	PHYSPROP

nonadecanoic acid C19H38O2^{61, 64}

mp °C	source
Compound Data
Melting point	69.20 °C	342.35 K
CSID	12071	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	298.5038	H bond donors	1	ACD/LogP	8.75
Phase 25 °C	solid	Rotatable bonds	17	Predicted density	0.89 g/cm³
SMILES	O=C(O)CCCCCCCCCCCCCCCCCC
STD InChIKey	ISYWECDDZWTKFF-UHFFFAOYAR
Melting Points
69.00	Oxford University MSDS
69.40	PHYSPROP

nonadecanone C19H38O^{3, 64}

mp °C	source
Compound Data
Melting point	56.00 °C	329.15 K
CSID	62631	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	282.5044	H bond donors	0	ACD/LogP	8.34
Phase 25 °C	solid	Rotatable bonds	16	Predicted density	0.83 g/cm³
SMILES	O=C(CCCCCCCCCCCCCCCCC)C
STD InChIKey	IEDKVDCIEARIIU-UHFFFAOYAV
Melting Points
55.00	Alfa Aesar
57.00	PHYSPROP

nonane C9H20^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-53.38 °C	219.77 K
CSID	7849	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	128.2551	H bond donors	0	ACD/LogP	5.54
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.72 g/cm³
SMILES	CCCCCCCCC
STD InChIKey	BKIMMITUMNQMOS-UHFFFAOYAS
Melting Points
-53.00	Alfa Aesar
-54.00	American Petroleum Institute. Research Project 44; Selected ...
-53.00	Oxford University MSDS
-53.50	PHYSPROP

nonanoic acid C9H18O2^{3, 4, 64}

mp °C	source
Compound Data
Melting point	11.43 °C	284.58 K
CSID	7866	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	158.238	H bond donors	1	ACD/LogP	3.43
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	0.92 g/cm³
SMILES	O=C(O)CCCCCCCC
STD InChIKey	FBUKVWPVBMHYJY-UHFFFAOYAF
Melting Points
10.00	Alfa Aesar
12.00	American Petroleum Institute. Research Project 44; Selected ...
12.30	PHYSPROP

nonanoyl chloride C9H17ClO^{3, 64}

mp °C	source
Compound Data
Melting point	-60.75 °C	212.40 K
CSID	63017	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	176.6837	H bond donors	0	ACD/LogP	4.18
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	0.95 g/cm³
SMILES	ClC(=O)CCCCCCCC
STD InChIKey	NTQYXUJLILNTFH-UHFFFAOYAD
Melting Points
-61.00	Alfa Aesar
-60.50	PHYSPROP

octacosane C28H58^{3, 64}

mp °C	source
Compound Data
Melting point	63.25 °C	336.40 K
CSID	11902	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	394.7601	H bond donors	0	ACD/LogP	15.63
Phase 25 °C	solid	Rotatable bonds	25	Predicted density	0.80 g/cm³
SMILES	C(CCCCCCCCCCCCCCCCCCCCC)CCCCCC
STD InChIKey	ZYURHZPYMFLWSH-UHFFFAOYAH
Melting Points
62.00	Alfa Aesar
64.50	PHYSPROP

octadecafluorooctane C8F18^{61, 64}

mp °C	source
Compound Data
Melting point	-24.10 °C	249.05 K
CSID	9018	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	438.0569	H bond donors	0	ACD/LogP	7.43
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	1.69 g/cm³
SMILES	FC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
STD InChIKey	YVBBRRALBYAZBM-UHFFFAOYAG
Melting Points
-25.00	Oxford University MSDS
-23.20	PHYSPROP

octadecane C18H38^{3, 4, 64}

mp °C	source
Compound Data
Melting point	28.07 °C	301.22 K
CSID	11145	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	254.4943	H bond donors	0	ACD/LogP	10.32
Phase 25 °C	solid	Rotatable bonds	15	Predicted density	0.78 g/cm³
SMILES	C(CCCCCCCCCCCCCCCC)C
STD InChIKey	RZJRJXONCZWCBN-UHFFFAOYAL
Melting Points
28.00	Alfa Aesar
28.00	American Petroleum Institute. Research Project 44; Selected ...
28.20	PHYSPROP

octafluoronaphthalene C10F8^{3, 64}

mp °C	source
Compound Data
Melting point	87.25 °C	360.40 K
CSID	60886	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	272.0942	H bond donors	0	ACD/LogP	3.61
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.73 g/cm³
SMILES	Fc2c1c(F)c(F)c(F)c(F)c1c(F)c(F)c2F
STD InChIKey	JDCMOHAFGDQQJX-UHFFFAOYAI
Melting Points
87.00	Alfa Aesar
87.50	PHYSPROP

octafluorotoluene C7F8^{3, 64}

mp °C	source
Compound Data
Melting point	-65.80 °C	207.35 K
CSID	9522	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	236.0621	H bond donors	0	ACD/LogP	2.81
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.64 g/cm³
SMILES	Fc1c(c(F)c(F)c(F)c1F)C(F)(F)F
STD InChIKey	USPWUOFNOTUBAD-UHFFFAOYAB
Melting Points
-66.00	Alfa Aesar
-65.60	PHYSPROP

octamethylcyclotetrasilazane C8H28N4Si4^{3, 64}

mp °C	source
Compound Data
Melting point	96.75 °C	369.90 K
CSID	59489	H bond acceptors	4	Rule of 5 violations	NA
Molecular weight	292.6767	H bond donors	4	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	0.92 g/cm³
SMILES	N1[Si](N[Si](N[Si](N[Si]1(C)C)(C)C)(C)C)(C)C
STD InChIKey	FIADVASZMLCQIF-UHFFFAOYAF
Melting Points
96.00	Alfa Aesar
97.50	PHYSPROP

octamethylcyclotetrasiloxane C8H24O4Si4^{3, 61, 64}

mp °C	source
Compound Data
Melting point	17.67 °C	290.82 K
CSID	10696	H bond acceptors	4	Rule of 5 violations	NA
Molecular weight	296.6158	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.95 g/cm³
SMILES	O1[Si](O[Si](O[Si](O[Si]1(C)C)(C)C)(C)C)(C)C
STD InChIKey	HMMGMWAXVFQUOA-UHFFFAOYAZ
Melting Points
18.00	Alfa Aesar
17.50	Oxford University MSDS
17.50	PHYSPROP

octanenitrile C8H15N^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-45.53 °C	227.62 K
CSID	29026	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	125.2114	H bond donors	0	ACD/LogP	2.74
Phase 25 °C	liquid/gas	Rotatable bonds	5	Predicted density	0.81 g/cm³
SMILES	N#CCCCCCCC
STD InChIKey	YSIMAPNUZAVQER-UHFFFAOYAQ
Melting Points
-45.00	Alfa Aesar
-46.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-45.60	PHYSPROP

octanoic acid C8H16O2^{3, 4, 12, 32, 35, 64}

mp °C	source
Compound Data
Melting point	16.46 °C	289.61 K
CSID	370	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	144.2114	H bond donors	1	ACD/LogP	2.73
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.93 g/cm³
SMILES	CCCCCCCC(=O)O
STD InChIKey	WWZKQHOCKIZLMA-UHFFFAOYAH
Melting Points
17.00	Alfa Aesar
17.00	American Petroleum Institute. Research Project 44; Selected ...
15.85	Bond AD. New Journal of Chemistry 28 104-114 (2004)
16.30	DrugBank
16.30	EPISuite-ChemSpider
16.30	PHYSPROP

octaphenylcyclotetrasiloxane C48H40O4Si4

Compound Data
Melting point	0.00 °C	273.15 K
CSID	61642	H bond acceptors	4	Rule of 5 violations	NA
Molecular weight	793.1708	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	1.22 g/cm³
SMILES	O1[Si](O[Si](O[Si](O[Si]1(c2ccccc2)c3ccccc3)(c4ccccc4)c5ccccc5)(c6ccccc6)c7ccccc7)(c8ccccc8)c9ccccc9
STD InChIKey	VSIKJPJINIDELZ-UHFFFAOYAJ
Melting Points

octyl cyanide C9H17N^{31, 64}

mp °C	source
Compound Data
Melting point	-34.10 °C	239.05 K
CSID	15846	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	139.238	H bond donors	0	ACD/LogP	3.27
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.82 g/cm³
SMILES	N#CCCCCCCCC
STD InChIKey	PLZZPPHAMDJOSR-UHFFFAOYAV
Melting Points
-34.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-34.20	PHYSPROP

octyl gallate C15H22O5^{3, 64}

mp °C	source
Compound Data
Melting point	100.75 °C	373.90 K
CSID	55194	H bond acceptors	5	Rule of 5 violations	1
Molecular weight	282.3322	H bond donors	3	ACD/LogP	5.26
Phase 25 °C	solid	Rotatable bonds	12	Predicted density	1.19 g/cm³
SMILES	O=C(OCCCCCCCC)c1cc(O)c(O)c(O)c1
STD InChIKey	NRPKURNSADTHLJ-UHFFFAOYAL
Melting Points
99.00	Alfa Aesar
102.50	PHYSPROP

omeprazole C17H19N3O3S^{9, 32, 32, 44, 48, 64}

mp °C	source
Compound Data
Melting point	155.83 °C	428.98 K
CSID	4433	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	345.4161	H bond donors	1	ACD/LogP	2.17
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.37 g/cm³
SMILES	O=S(c2nc1ccc(OC)cc1n2)Cc3ncc(c(OC)c3C)C
STD InChIKey	SUBDBMMJDZJVOS-UHFFFAOYAZ
Melting Points
156.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
156.00	DrugBank
155.00	DrugBank
156.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
156.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
156.00	PHYSPROP

opianic acid C10H10O5^{3, 64}

mp °C	source
Compound Data
Melting point	148.50 °C	421.65 K
CSID	61517	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	210.1834	H bond donors	1	ACD/LogP	0.63
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.30 g/cm³
SMILES	O=Cc1ccc(OC)c(OC)c1C(=O)O
STD InChIKey	HVXXOIGTXJOVON-UHFFFAOYAS
Melting Points
147.00	Alfa Aesar
150.00	PHYSPROP

opianyl C10H10O4^{48, 64}

mp °C	source
Compound Data
Melting point	101.75 °C	374.90 K
CSID	61717	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	194.184	H bond donors	0	ACD/LogP	0.63
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.26 g/cm³
SMILES	O=C1OCc2ccc(OC)c(OC)c12
STD InChIKey	ORFFGRQMMWVHIB-UHFFFAOYAA
Melting Points
101.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
102.50	PHYSPROP

orinase C12H18N2O3S^{3, 32, 61, 64}

mp °C	source
Compound Data
Melting point	128.62 °C	401.77 K
CSID	5304	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	270.3479	H bond donors	2	ACD/LogP	2.34
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.18 g/cm³
SMILES	O=S(=O)(c1ccc(cc1)C)NC(=O)NCCCC
STD InChIKey	JLRGJRBPOGGCBT-UHFFFAOYAI
Melting Points
129.00	Alfa Aesar
128.50	DrugBank
128.50	Oxford University MSDS
128.50	PHYSPROP

oxacyclohexadecan-2-one C15H28O2^{3, 64}

mp °C	source
Compound Data
Melting point	33.50 °C	306.65 K
CSID	205386	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	240.3816	H bond donors	0	ACD/LogP	5.44
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	0.89 g/cm³
SMILES	O=C1OCCCCCCCCCCCCCC1
STD InChIKey	FKUPPRZPSYCDRS-UHFFFAOYAJ
Melting Points
35.00	Alfa Aesar
32.00	PHYSPROP

oxanthrene C12H8O2^{61, 64}

mp °C	source
Compound Data
Melting point	122.25 °C	395.40 K
CSID	8861	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	184.1907	H bond donors	0	ACD/LogP	4.38
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.24 g/cm³
SMILES	O1c3c(Oc2c1cccc2)cccc3
STD InChIKey	NFBOHOGPQUYFRF-UHFFFAOYAJ
Melting Points
122.50	Oxford University MSDS
122.00	PHYSPROP

oxaprozin C18H15NO3^{9, 32, 64}

mp °C	source
Compound Data
Melting point	160.08 °C	433.23 K
CSID	4453	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	293.3166	H bond donors	1	ACD/LogP	3.89
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.22 g/cm³
SMILES	O=C(O)CCc1nc(c(o1)c2ccccc2)c3ccccc3
STD InChIKey	OFPXSFXSNFPTHF-UHFFFAOYAC
Melting Points
161.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
158.50	DrugBank
160.75	PHYSPROP

oxindole C8H7NO^{3, 64}

mp °C	source
Compound Data
Melting point	127.00 °C	400.15 K
CSID	284794	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	133.1473	H bond donors	1	ACD/LogP	1.15
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.20 g/cm³
SMILES	c1ccc2c(c1)CC(=O)N2
STD InChIKey	JYGFTBXVXVMTGB-UHFFFAOYAF
Melting Points
126.00	Alfa Aesar
128.00	PHYSPROP

p-cyanoaniline C7H6N2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	84.33 °C	357.48 K
CSID	12822	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	118.1359	H bond donors	2	ACD/LogP	1.07
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.14 g/cm³
SMILES	N#Cc1ccc(N)cc1
STD InChIKey	YBAZINRZQSAIAY-UHFFFAOYAM
Melting Points
84.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
85.00	Alfa Aesar
84.00	PHYSPROP

p-diisopropenylbenzene C12H14^{2, 64}

mp °C	source
Compound Data
Melting point	64.75 °C	337.90 K
CSID	66759	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	158.2396	H bond donors	0	ACD/LogP	4.29
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.87 g/cm³
SMILES	C(/c1ccc(\C(=C)C)cc1)(=C)C
STD InChIKey	ZENYUPUKNXGVDY-UHFFFAOYAU
Melting Points
66.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
63.50	PHYSPROP

p-iodobromobenzene C6H4BrI^{2, 3, 64}

mp °C	source
Compound Data
Melting point	91.33 °C	364.48 K
CSID	11038	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	282.9044	H bond donors	0	ACD/LogP	3.95
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	2.21 g/cm³
SMILES	Ic1ccc(Br)cc1
STD InChIKey	UCCUXODGPMAHRL-UHFFFAOYAF
Melting Points
91.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
91.00	Alfa Aesar
92.00	PHYSPROP

p-nitroacetophenone C8H7NO3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	80.27 °C	353.42 K
CSID	21106581	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	165.1461	H bond donors	0	ACD/LogP	1.53
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.24 g/cm³
SMILES	CC(=O)c1ccc(cc1)[N+](=O)[O-]
STD InChIKey	YQYGPGKTNQNXMH-UHFFFAOYAV
Melting Points
80.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
79.00	Alfa Aesar
81.80	PHYSPROP

p-toluenesulfonamide C7H9NO2S^{2, 3, 64}

mp °C	source
Compound Data
Melting point	138.50 °C	411.65 K
CSID	6033	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	171.2169	H bond donors	2	ACD/LogP	0.79
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.27 g/cm³
SMILES	O=S(=O)(c1ccc(cc1)C)N
STD InChIKey	LMYRWZFENFIFIT-UHFFFAOYAF
Melting Points
139.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
138.00	Alfa Aesar
138.50	PHYSPROP

p-toluidine C7H9N^{3, 31, 61, 64, 64}

mp °C	source
Compound Data
Melting point	43.65 °C	316.80 K
CSID	13835151	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	107.1531	H bond donors	2	ACD/LogP	1.40
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.99 g/cm³
SMILES	Cc1ccc(N)cc1
STD InChIKey	RZXMPPFPUUCRFN-UHFFFAOYAP
Melting Points
44.00	Alfa Aesar
44.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
43.00	Oxford University MSDS
43.60	PHYSPROP
Values not used in calculating the average melting point
244.00	PHYSPROP¹
1. salt JCB

palmitic acid C16H32O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	61.77 °C	334.92 K
CSID	960	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	256.4241	H bond donors	1	ACD/LogP	6.81
Phase 25 °C	solid	Rotatable bonds	14	Predicted density	0.89 g/cm³
SMILES	CCCCCCCCCCCCCCCC(=O)O
STD InChIKey	IPCSVZSSVZVIGE-UHFFFAOYAJ
Melting Points
61.00	Alfa Aesar
62.50	Oxford University MSDS
61.80	PHYSPROP

palmitoyl chloride C16H31ClO^{3, 64}

mp °C	source
Compound Data
Melting point	11.50 °C	284.65 K
CSID	7914	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	274.8697	H bond donors	0	ACD/LogP	7.90
Phase 25 °C	liquid/gas	Rotatable bonds	14	Predicted density	0.91 g/cm³
SMILES	ClC(=O)CCCCCCCCCCCCCCC
STD InChIKey	ARBOVOVUTSQWSS-UHFFFAOYAK
Melting Points
11.00	Alfa Aesar
12.00	PHYSPROP

papaverine C20H21NO4^{3, 64}

mp °C	source
Compound Data
Melting point	147.25 °C	420.40 K
CSID	4518	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	339.385	H bond donors	0	ACD/LogP	2.93
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.16 g/cm³
SMILES	COc1ccc(cc1OC)Cc2c3cc(c(cc3ccn2)OC)OC
STD InChIKey	XQYZDYMELSJDRZ-UHFFFAOYAJ
Melting Points
147.00	Alfa Aesar
147.50	PHYSPROP

pentabromophenol C6HBr5O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	228.50 °C	501.65 K
CSID	11359	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	488.5915	H bond donors	1	ACD/LogP	6.10
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.89 g/cm³
SMILES	Brc1c(O)c(Br)c(Br)c(Br)c1Br
STD InChIKey	SVHOVVJFOWGYJO-UHFFFAOYAU
Melting Points
226.00	Alfa Aesar
230.00	Oxford University MSDS
229.50	PHYSPROP

pentachloroaniline C6H2Cl5N^{3, 64}

mp °C	source
Compound Data
Melting point	233.50 °C	506.65 K
CSID	10243	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	265.3518	H bond donors	2	ACD/LogP	4.86
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.75 g/cm³
SMILES	Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)N
STD InChIKey	KHCZSJXTDDHLGJ-UHFFFAOYAH
Melting Points
232.00	Alfa Aesar
235.00	PHYSPROP

pentachlorophenol C6HCl5O^{61, 64, 70, 72}

mp °C	source
Compound Data
Melting point	173.62 °C	446.77 K
CSID	967	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	266.3365	H bond donors	1	ACD/LogP	4.78
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.80 g/cm³
SMILES	Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
STD InChIKey	IZUPBVBPLAPZRR-UHFFFAOYAG
Melting Points
174.00	Oxford University MSDS
174.00	PHYSPROP
174.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
172.50	Sigma-Aldrich

pentachloropyridine C5Cl5N^{3, 64}

mp °C	source
Compound Data
Melting point	125.25 °C	398.40 K
CSID	15724	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	251.3252	H bond donors	0	ACD/LogP	3.60
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.76 g/cm³
SMILES	Clc1c(Cl)c(Cl)nc(Cl)c1Cl
STD InChIKey	DNDPLEAVNVOOQZ-UHFFFAOYAW
Melting Points
125.00	Alfa Aesar
125.50	PHYSPROP

pentacosane C25H52^{3, 64}

mp °C	source
Compound Data
Melting point	53.50 °C	326.65 K
CSID	11900	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	352.6804	H bond donors	0	ACD/LogP	14.04
Phase 25 °C	solid	Rotatable bonds	22	Predicted density	0.80 g/cm³
SMILES	C(CCCCCCCCCCCCCCCCCCCC)CCCC
STD InChIKey	YKNWIILGEFFOPE-UHFFFAOYAK
Melting Points
53.00	Alfa Aesar
54.00	PHYSPROP

pentadecafluorooctanoic acid C8HF15O2^{61, 64}

mp °C	source
Compound Data
Melting point	54.90 °C	328.05 K
CSID	9180	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	414.0684	H bond donors	1	ACD/LogP	7.75
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.75 g/cm³
SMILES	FC(F)(C(F)(F)C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
STD InChIKey	SNGREZUHAYWORS-UHFFFAOYAQ
Melting Points
55.50	Oxford University MSDS
54.30	PHYSPROP

pentadecane C15H32^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	9.95 °C	283.10 K
CSID	11885	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	212.4146	H bond donors	0	ACD/LogP	8.73
Phase 25 °C	liquid/gas	Rotatable bonds	12	Predicted density	0.77 g/cm³
SMILES	C(CCCCCC)CCCCCCCC
STD InChIKey	YCOZIPAWZNQLMR-UHFFFAOYAP
Melting Points
10.00	Alfa Aesar
10.00	American Petroleum Institute. Research Project 44; Selected ...
9.90	Oxford University MSDS
9.90	PHYSPROP

pentadecanoic acid C15H30O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	52.43 °C	325.58 K
CSID	13249	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	242.3975	H bond donors	1	ACD/LogP	6.62
Phase 25 °C	solid	Rotatable bonds	13	Predicted density	0.90 g/cm³
SMILES	O=C(O)CCCCCCCCCCCCCC
STD InChIKey	WQEPLUUGTLDZJY-UHFFFAOYAK
Melting Points
53.00	Alfa Aesar
52.00	Oxford University MSDS
52.30	PHYSPROP

pentafluoroanisole C7H3F5O^{3, 64}

mp °C	source
Compound Data
Melting point	-37.50 °C	235.65 K
CSID	21171396	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	198.0901	H bond donors	0	ACD/LogP	2.39
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.47 g/cm³
SMILES	Fc1c(F)c(F)c(F)c(F)c1OC
STD InChIKey	ZRQUIRABLIQJRI-UHFFFAOYAM
Melting Points
-38.00	Alfa Aesar
-37.00	PHYSPROP

pentafluorobenzoic acid C7HF5O2^{3, 64}

mp °C	source
Compound Data
Melting point	101.50 °C	374.65 K
CSID	11277	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	212.0737	H bond donors	1	ACD/LogP	2.46
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.72 g/cm³
SMILES	Fc1c(c(F)c(F)c(F)c1F)C(=O)O
STD InChIKey	YZERDTREOUSUHF-UHFFFAOYAQ
Melting Points
102.00	Alfa Aesar
101.00	PHYSPROP

pentafluorobenzonitrile C7F5N^{3, 64}

mp °C	source
Compound Data
Melting point	2.20 °C	275.35 K
CSID	63077	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	193.0736	H bond donors	0	ACD/LogP	0.95
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.55 g/cm³
SMILES	Fc1c(C#N)c(F)c(F)c(F)c1F
STD InChIKey	YXWJGZQOGXGSSC-UHFFFAOYAJ
Melting Points
2.00	Alfa Aesar
2.40	PHYSPROP

pentafluorophenol C6HF5O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	33.93 °C	307.08 K
CSID	12499	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	184.0636	H bond donors	1	ACD/LogP	3.05
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.69 g/cm³
SMILES	Fc1c(F)c(F)c(F)c(O)c1F
STD InChIKey	XBNGYFFABRKICK-UHFFFAOYAG
Melting Points
34.00	Alfa Aesar
35.00	Oxford University MSDS
32.80	PHYSPROP

pentafluorophenyl phenyl ketone C13H5F5O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	37.50 °C	310.65 K
CSID	66396	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	272.1702	H bond donors	0	ACD/LogP	2.29
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.44 g/cm³
SMILES	Fc1c(c(F)c(F)c(F)c1F)C(=O)c2ccccc2
STD InChIKey	HCCPWBWOSASKLG-UHFFFAOYAF
Melting Points
38.00	Alfa Aesar
37.50	Oxford University MSDS
37.00	PHYSPROP

pentafluorophenylhydrazine C6H3F5N2^{3, 64}

mp °C	source
Compound Data
Melting point	75.50 °C	348.65 K
CSID	12681	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	198.0934	H bond donors	3	ACD/LogP	2.52
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.69 g/cm³
SMILES	Fc1c(F)c(F)c(F)c(F)c1NN
STD InChIKey	BYCUWCJUPSUFBX-UHFFFAOYAP
Melting Points
76.00	Alfa Aesar
75.00	PHYSPROP

pentamethylbenzene C11H16^{4, 64}

mp °C	source
Compound Data
Melting point	54.25 °C	327.40 K
CSID	12259	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	148.2447	H bond donors	0	ACD/LogP	4.52
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	0.87 g/cm³
SMILES	c1(c(cc(c(c1C)C)C)C)C
STD InChIKey	BEZDDPMMPIDMGJ-UHFFFAOYAT
Melting Points
54.00	American Petroleum Institute. Research Project 44; Selected ...
54.50	PHYSPROP

pentamethylbenzyl chloride C12H17Cl^{3, 48}

mp °C	source
Compound Data
Melting point	82.50 °C	355.65 K
CSID	61399	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	196.7164	H bond donors	0	ACD/LogP	4.79
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.99 g/cm³
SMILES	ClCc1c(c(c(c(c1C)C)C)C)C
STD InChIKey	CXUAEBDTJFKMBV-UHFFFAOYAP
Melting Points
83.00	Alfa Aesar
82.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

pentamethylenetetrazol C6H10N4^{3, 61, 64}

mp °C	source
Compound Data
Melting point	59.00 °C	332.15 K
CSID	5704	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	138.1704	H bond donors	0	ACD/LogP	0.14
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.42 g/cm³
SMILES	n1nnc2n1CCCCC2
STD InChIKey	CWRVKFFCRWGWCS-UHFFFAOYAS
Melting Points
60.00	Alfa Aesar
57.50	Oxford University MSDS
59.50	PHYSPROP

pentane C5H12^{3, 4, 15, 61, 64}

mp °C	source
Compound Data
Melting point	-129.89 °C	143.26 K
CSID	7712	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	72.1488	H bond donors	0	ACD/LogP	3.41
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.65 g/cm³
SMILES	CCCCC
STD InChIKey	OFBQJSOFQDEBGM-UHFFFAOYAN
Melting Points
-130.00	Alfa Aesar
-130.00	American Petroleum Institute. Research Project 44; Selected ...
-129.73	Carruth GF; Kobayahsi R. Journal of Chemical and Engineering...
-130.00	Oxford University MSDS
-129.70	PHYSPROP

pentobarbital C11H18N2O3^{32, 35, 44, 64}

mp °C	source
Compound Data
Melting point	129.62 °C	402.77 K
CSID	4575	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	226.2722	H bond donors	2	ACD/LogP	2.05
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.08 g/cm³
SMILES	O=C1NC(=O)NC(=O)C1(C(C)CCC)CC
STD InChIKey	WEXRUCMBJFQVBZ-UHFFFAOYAD
Melting Points
129.50	DrugBank
129.50	EPISuite-ChemSpider
129.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
130.00	PHYSPROP

pentyl butyrate C9H18O2^{7, 64}

mp °C	source
Compound Data
Melting point	-73.10 °C	200.05 K
CSID	10428	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	158.238	H bond donors	0	ACD/LogP	3.37
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	0.88 g/cm³
SMILES	O=C(OCCCCC)CCC
STD InChIKey	CFNJLPHOBMVMNS-UHFFFAOYAQ
Melting Points
-73.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
-73.20	PHYSPROP

pentyl cyanide C6H11N^{31, 64}

mp °C	source
Compound Data
Melting point	-80.15 °C	193.00 K
CSID	11846	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	97.1582	H bond donors	0	ACD/LogP	1.68
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.80 g/cm³
SMILES	N#CCCCCC
STD InChIKey	AILKHAQXUAOOFU-UHFFFAOYAZ
Melting Points
-80.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-80.30	PHYSPROP

peracetic acid C2H4O3^{61, 64}

mp °C	source
Compound Data
Melting point	-0.05 °C	273.10 K
CSID	6336	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	76.0514	H bond donors	1	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.22 g/cm³
SMILES	CC(=O)OO
STD InChIKey	KFSLWBXXFJQRDL-UHFFFAOYAD
Melting Points
0.10	Oxford University MSDS
-0.20	PHYSPROP

perazine C20H25N3S^{44, 64}

mp °C	source
Compound Data
Melting point	52.50 °C	325.65 K
CSID	4582	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	339.4976	H bond donors	0	ACD/LogP	4.04
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.15 g/cm³
SMILES	S2c1ccccc1N(c3c2cccc3)CCCN4CCN(C)CC4
STD InChIKey	WEYVCQFUGFRXOM-UHFFFAOYAC
Melting Points
53.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
52.00	PHYSPROP

perphenazine C21H26ClN3OS^{9, 44, 48, 64}

mp °C	source
Compound Data
Melting point	95.47 °C	368.62 K
CSID	4586	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	403.9686	H bond donors	1	ACD/LogP	4.34
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.25 g/cm³
SMILES	Clc2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCN(CCO)CC4
STD InChIKey	RGCVKNLCSQQDEP-UHFFFAOYAP
Melting Points
94.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
96.90	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
94.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
97.00	PHYSPROP

perylene C20H12^{3, 44, 61, 64, 70}

mp °C	source
Compound Data
Melting point	276.10 °C	549.25 K
CSID	8788	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	252.3093	H bond donors	0	ACD/LogP	6.19
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.29 g/cm³
SMILES	c1cc2cccc3c2c(c1)c4cccc5c4c3ccc5
STD InChIKey	CSHWQDPOILHKBI-UHFFFAOYAD
Melting Points
278.00	Alfa Aesar
273.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
278.00	Oxford University MSDS
274.00	PHYSPROP
277.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

phenacetin C10H13NO2^{2, 3, 32, 35, 44, 61, 64, 70}

mp °C	source
Compound Data
Melting point	135.43 °C	408.57 K
CSID	4590	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	179.2157	H bond donors	1	ACD/LogP	1.63
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.10 g/cm³
SMILES	O=C(Nc1ccc(OCC)cc1)C
STD InChIKey	CPJSUEIXXCENMM-UHFFFAOYAO
Melting Points
135.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
135.00	Alfa Aesar
135.00	DrugBank
137.50	EPISuite-ChemSpider
134.40	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
134.00	Oxford University MSDS
137.50	PHYSPROP
135.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

phenacyl bromide C8H7BrO^{3, 48, 64}

mp °C	source
Compound Data
Melting point	49.83 °C	322.98 K
CSID	6023	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	199.0446	H bond donors	0	ACD/LogP	2.19
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.48 g/cm³
SMILES	O=C(c1ccccc1)CBr
STD InChIKey	LIGACIXOYTUXAW-UHFFFAOYAV
Melting Points
50.00	Alfa Aesar
49.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
50.50	PHYSPROP

phenacyl chloride C8H7ClO^{3, 32, 61, 64}

mp °C	source
Compound Data
Melting point	55.17 °C	328.32 K
CSID	10303	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	154.5936	H bond donors	0	ACD/LogP	1.85
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	O=C(c1ccccc1)CCl
STD InChIKey	IMACFCSSMIZSPP-UHFFFAOYAN
Melting Points
54.00	Alfa Aesar
55.00	Oxford University MSDS
56.50	PHYSPROP
Values not used in calculating the average melting point
-93.40	DrugBank¹
1. incorrect SMILES - mp for methylamine JCB

phenalenone C13H8O^{61, 64}

mp °C	source
Compound Data
Melting point	154.25 °C	427.40 K
CSID	10582	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	180.202	H bond donors	0	ACD/LogP	3.45
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.26 g/cm³
SMILES	O=C3/C=C\c2cccc1cccc3c12
STD InChIKey	WWBGWPHHLRSTFI-UHFFFAOYAL
Melting Points
154.50	Oxford University MSDS
154.00	PHYSPROP

phenanthrene C14H10^{3, 35, 44, 61, 64, 70, 70}

mp °C	source
Compound Data
Melting point	99.35 °C	372.50 K
CSID	970	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	178.2292	H bond donors	0	ACD/LogP	4.54
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.13 g/cm³
SMILES	c1ccc2c(c1)ccc3c2cccc3
STD InChIKey	YNPNZTXNASCQKK-UHFFFAOYAC
Melting Points
99.00	Alfa Aesar
99.20	EPISuite-ChemSpider
100.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
100.00	Oxford University MSDS
99.24	PHYSPROP
99.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
99.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

phenanthrene-9-carboxaldehyde C15H10O^{3, 72}

mp °C	source
Compound Data
Melting point	101.75 °C	374.90 K
CSID	70806	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	206.2393	H bond donors	0	ACD/LogP	4.10
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.22 g/cm³
SMILES	O=Cc2cc3c(c1c2cccc1)cccc3
STD InChIKey	QECIGCMPORCORE-UHFFFAOYAE
Melting Points
102.00	Alfa Aesar
101.50	Sigma-Aldrich

phenanthrene-9,10-dione C14H8O2^{3, 48, 61, 64}

mp °C	source
Compound Data
Melting point	208.75 °C	481.90 K
CSID	6505	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	208.2121	H bond donors	0	ACD/LogP	2.69
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.31 g/cm³
SMILES	c1ccc2c(c1)-c3ccccc3C(=O)C2=O
STD InChIKey	YYVYAPXYZVYDHN-UHFFFAOYAF
Melting Points
210.00	Alfa Aesar
206.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
210.00	Oxford University MSDS
209.00	PHYSPROP

phenanthrindene C15H10^{61, 64}

mp °C	source
Compound Data
Melting point	115.00 °C	388.15 K
CSID	8793	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	190.2399	H bond donors	0	ACD/LogP	4.54
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.26 g/cm³
SMILES	c23ccc1cccc4c1c2c(ccc3)C4
STD InChIKey	RKZDZWJDQTZDLD-UHFFFAOYAY
Melting Points
116.00	Oxford University MSDS
114.00	PHYSPROP

phenanthroline C12H8N2^{3, 32, 64}

mp °C	source
Compound Data
Melting point	117.33 °C	390.48 K
CSID	1278	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	180.2053	H bond donors	0	ACD/LogP	2.25
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.25 g/cm³
SMILES	c1cc2ccc3cccnc3c2nc1
STD InChIKey	DGEZNRSVGBDHLK-UHFFFAOYAW
Melting Points
118.00	Alfa Aesar
117.00	DrugBank
117.00	PHYSPROP

phencarbamide C19H24N2OS^{9, 48, 64}

mp °C	source
Compound Data
Melting point	48.17 °C	321.32 K
CSID	5786	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	328.4717	H bond donors	0	ACD/LogP	4.99
Phase 25 °C	solid	Rotatable bonds	8	Predicted density	1.13 g/cm³
SMILES	O=C(SCCN(CC)CC)N(c1ccccc1)c2ccccc2
STD InChIKey	BZGIPVGCJGXQTA-UHFFFAOYAO
Melting Points
48.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
48.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
48.50	PHYSPROP

phenidone C9H10N2O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	123.33 °C	396.48 K
CSID	6823	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	162.1885	H bond donors	1	ACD/LogP	0.18
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.19 g/cm³
SMILES	O=C2NN(c1ccccc1)CC2
STD InChIKey	CMCWWLVWPDLCRM-UHFFFAOYAF
Melting Points
122.00	Alfa Aesar
122.00	Oxford University MSDS
126.00	PHYSPROP

phenindione C15H10O2^{32, 64}

mp °C	source
Compound Data
Melting point	149.75 °C	422.90 K
CSID	4596	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	222.2387	H bond donors	0	ACD/LogP	3.30
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.26 g/cm³
SMILES	O=C2c1ccccc1C(=O)C2c3ccccc3
STD InChIKey	NFBAXHOPROOJAW-UHFFFAOYAZ
Melting Points
149.50	DrugBank
150.00	PHYSPROP

phenobarbital C12H12N2O3^{32, 35, 44, 64, 70}

mp °C	source
Compound Data
Melting point	174.60 °C	447.75 K
CSID	4599	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	232.2353	H bond donors	2	ACD/LogP	1.67
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.23 g/cm³
SMILES	O=C1NC(=O)NC(=O)C1(c2ccccc2)CC
STD InChIKey	DDBREPKUVSBGFI-UHFFFAOYAB
Melting Points
174.00	DrugBank
174.00	EPISuite-ChemSpider
175.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
174.00	PHYSPROP
176.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

phenocoll C10H14N2O2^{9, 48, 64}

mp °C	source
Compound Data
Melting point	100.83 °C	373.98 K
CSID	60263	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	194.2304	H bond donors	3	ACD/LogP	0.03
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.17 g/cm³
SMILES	O=C(Nc1ccc(OCC)cc1)CN
STD InChIKey	LQJARUQXWJSDFL-UHFFFAOYAV
Melting Points
101.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
101.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
100.50	PHYSPROP

phenol C6H6O^{3, 31, 64, 70, 72}

mp °C	source
Compound Data
Melting point	41.18 °C	314.33 K
CSID	971	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	94.1112	H bond donors	1	ACD/LogP	1.54
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.07 g/cm³
SMILES	c1ccc(cc1)O
STD InChIKey	ISWSIDIOOBJBQZ-UHFFFAOYAI
Melting Points
42.00	Alfa Aesar
41.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
40.90	PHYSPROP
41.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
41.00	Sigma-Aldrich

phenolphthalein C20H14O4^{3, 32, 44, 64}

mp °C	source
Compound Data
Melting point	261.25 °C	534.40 K
CSID	4600	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	318.3228	H bond donors	2	ACD/LogP	2.63
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.39 g/cm³
SMILES	O=C1OC(c2ccccc12)(c3ccc(O)cc3)c4ccc(O)cc4
STD InChIKey	KJFMBFZCATUALV-UHFFFAOYAH
Melting Points
260.00	Alfa Aesar
262.50	DrugBank
260.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
262.50	PHYSPROP

phenothiazine C12H9NS^{3, 3, 28, 56, 64, 72, 72}

mp °C	source
Compound Data
Melting point	185.30 °C	458.45 K
CSID	21106365	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	199.2716	H bond donors	1	ACD/LogP	4.15
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.23 g/cm³
SMILES	c1ccc2c(c1)Nc3ccccc3S2
STD InChIKey	WJFKNYWRSNBZNX-UHFFFAOYAI
Melting Points
183.50	Alfa Aesar
184.00	Alfa Aesar
187.50	CRC Handbook of Chemistry and Physics
185.10	Merck Index
187.50	PHYSPROP
184.50	Sigma-Aldrich
185.00	Sigma-Aldrich

phenoxathiine C12H8OS^{3, 61}

mp °C	source
Compound Data
Melting point	58.25 °C	331.40 K
CSID	8862	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	200.2563	H bond donors	0	ACD/LogP	4.54
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.28 g/cm³
SMILES	O1c3c(Sc2c1cccc2)cccc3
STD InChIKey	GJSGGHOYGKMUPT-UHFFFAOYAV
Melting Points
57.00	Alfa Aesar
59.50	Oxford University MSDS

phenoxyacetic acid C8H8O3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	99.50 °C	372.65 K
CSID	18107	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	152.1473	H bond donors	1	ACD/LogP	1.34
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.22 g/cm³
SMILES	O=C(O)COc1ccccc1
STD InChIKey	LCPDWSOZIOUXRV-UHFFFAOYAQ
Melting Points
100.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
100.00	Alfa Aesar
98.50	PHYSPROP

phentolamine C17H19N3O^{32, 64}

mp °C	source
Compound Data
Melting point	174.75 °C	447.90 K
CSID	5571	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	281.3523	H bond donors	2	ACD/LogP	3.60
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.18 g/cm³
SMILES	Oc3cc(N(c1ccc(cc1)C)CC/2=N/CCN\2)ccc3
STD InChIKey	MRBDMNSDAVCSSF-UHFFFAOYAI
Melting Points
174.50	DrugBank
175.00	PHYSPROP

phenyl benzoate C13H10O2^{2, 3, 48, 64, 72}

mp °C	source
Compound Data
Melting point	69.20 °C	342.35 K
CSID	6901	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	198.2173	H bond donors	0	ACD/LogP	3.59
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.15 g/cm³
SMILES	O=C(Oc1ccccc1)c2ccccc2
STD InChIKey	FCJSHPDYVMKCHI-UHFFFAOYAU
Melting Points
70.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
69.00	Alfa Aesar
67.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
71.00	PHYSPROP
69.00	Sigma-Aldrich

phenyl carbamate C7H7NO2^{3, 64}

mp °C	source
Compound Data
Melting point	150.50 °C	423.65 K
CSID	62532	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	137.136	H bond donors	2	ACD/LogP	1.08
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.20 g/cm³
SMILES	O=C(Oc1ccccc1)N
STD InChIKey	BSCCSDNZEIHXOK-UHFFFAOYAJ
Melting Points
151.00	Alfa Aesar
150.00	PHYSPROP

phenyl propyl ether C9H12O^{7, 64}

mp °C	source
Compound Data
Melting point	-27.50 °C	245.65 K
CSID	11655	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	136.191	H bond donors	0	ACD/LogP	3.20
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.93 g/cm³
SMILES	O(c1ccccc1)CCC
STD InChIKey	DSNYFFJTZPIKFZ-UHFFFAOYAJ
Melting Points
-28.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
-27.00	PHYSPROP

phenyl salicylate C13H10O3^{3, 35, 64, 67, 72}

mp °C	source
Compound Data
Melting point	42.40 °C	315.55 K
CSID	8058	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	214.2167	H bond donors	1	ACD/LogP	3.55
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.25 g/cm³
SMILES	O=C(Oc1ccccc1)c2ccccc2O
STD InChIKey	ZQBAKBUEJOMQEX-UHFFFAOYAI
Melting Points
43.00	Alfa Aesar
42.20	RTC melting point standard
42.00	Sigma-Aldrich
Values not used in calculating the average melting point
130.50	EPISuite-ChemSpider¹
130.50	PHYSPROP²
1. clearly out of range JCB
2. clearly out of range JCB

phenyl vinyl sulfone C8H8O2S^{3, 61}

mp °C	source
Compound Data
Melting point	68.50 °C	341.65 K
CSID	71964	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	168.2129	H bond donors	0	ACD/LogP	1.20
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.18 g/cm³
SMILES	O=S(=O)(\C=C)c1ccccc1
STD InChIKey	UJTPZISIAWDGFF-UHFFFAOYAS
Melting Points
69.00	Alfa Aesar
68.00	Oxford University MSDS

phenylacetic acid C8H8O2^{2, 3, 3, 35, 48, 59, 64, 72}

mp °C	source
Compound Data
Melting point	77.17 °C	350.32 K
CSID	10181341	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	136.1479	H bond donors	1	ACD/LogP	1.50
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	O=C(O)Cc1ccccc1
STD InChIKey	WLJVXDMOQOGPHL-UHFFFAOYAR
Melting Points
79.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
77.50	Alfa Aesar
77.50	Alfa Aesar
76.70	EPISuite-ChemSpider
76.00	NIST Web Book
76.50	PHYSPROP
77.00	Sigma-Aldrich
Values not used in calculating the average melting point
150.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...¹
1. clearly out of range JCB

phenylacetylene C8H6^{3, 64}

mp °C	source
Compound Data
Melting point	-44.90 °C	228.25 K
CSID	10364	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	102.1332	H bond donors	0	ACD/LogP	2.70
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.95 g/cm³
SMILES	C#Cc1ccccc1
STD InChIKey	UEXCJVNBTNXOEH-UHFFFAOYAC
Melting Points
-45.00	Alfa Aesar
-44.80	PHYSPROP

phenylboronic acid C6H7BO2^{3, 64}

mp °C	source
Compound Data
Melting point	218.00 °C	491.15 K
CSID	60191	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	121.9296	H bond donors	2	ACD/LogP	1.24
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.14 g/cm³
SMILES	B(c1ccccc1)(O)O
STD InChIKey	HXITXNWTGFUOAU-UHFFFAOYAQ
Melting Points
217.00	Alfa Aesar
219.00	PHYSPROP

phenylbutazone C19H20N2O2^{3, 32, 44, 64}

mp °C	source
Compound Data
Melting point	105.50 °C	378.65 K
CSID	4617	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	308.3743	H bond donors	0	ACD/LogP	3.16
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.17 g/cm³
SMILES	O=C2N(c1ccccc1)N(C(=O)C2CCCC)c3ccccc3
STD InChIKey	VYMDGNCVAMGZFE-UHFFFAOYAL
Melting Points
107.00	Alfa Aesar
105.00	DrugBank
105.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
105.00	PHYSPROP

phenylhydrazine C6H8N2^{3, 64}

mp °C	source
Compound Data
Melting point	19.30 °C	292.45 K
CSID	7235	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	108.1411	H bond donors	3	ACD/LogP	1.25
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.12 g/cm³
SMILES	NNc1ccccc1
STD InChIKey	HKOOXMFOFWEVGF-UHFFFAOYAN
Melting Points
19.00	Alfa Aesar
19.60	PHYSPROP

phenylphosphonic acid C6H7O3P^{3, 64}

mp °C	source
Compound Data
Melting point	162.75 °C	435.90 K
CSID	14560	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	158.0917	H bond donors	2	ACD/LogP	0.54
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.42 g/cm³
SMILES	O=P(O)(O)c1ccccc1
STD InChIKey	QLZHNIAADXEJJP-UHFFFAOYAC
Melting Points
161.00	Alfa Aesar
164.50	PHYSPROP

phenylpropiolic acid C9H6O2^{3, 3}

mp °C	source
Compound Data
Melting point	136.50 °C	409.65 K
CSID	62682	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	146.1427	H bond donors	1	ACD/LogP	2.61
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.24 g/cm³
SMILES	O=C(C#Cc1ccccc1)O
STD InChIKey	XNERWVPQCYSMLC-UHFFFAOYAX
Melting Points
136.00	Alfa Aesar
137.00	Alfa Aesar

phenylthioacetic acid C8H8O2S^{3, 64}

mp °C	source
Compound Data
Melting point	64.50 °C	337.65 K
CSID	53706	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	168.2129	H bond donors	1	ACD/LogP	1.88
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.27 g/cm³
SMILES	O=C(O)CSc1ccccc1
STD InChIKey	MOTOSAGBNXXRRE-UHFFFAOYAI
Melting Points
64.00	Alfa Aesar
65.00	PHYSPROP

phenylthiourea C7H8N2S^{61, 64}

mp °C	source
Compound Data
Melting point	151.50 °C	424.65 K
CSID	589165	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	152.2168	H bond donors	3	ACD/LogP	0.73
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	S=C(Nc1ccccc1)N
STD InChIKey	FULZLIGZKMKICU-UHFFFAOYAW
Melting Points
149.00	Oxford University MSDS
154.00	PHYSPROP

phloroglucinol C6H6O3^{3, 64}

mp °C	source
Compound Data
Melting point	218.25 °C	491.40 K
CSID	352	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	126.11	H bond donors	3	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.49 g/cm³
SMILES	c1c(cc(cc1O)O)O
STD InChIKey	QCDYQQDYXPDABM-UHFFFAOYAF
Melting Points
218.00	Alfa Aesar
218.50	PHYSPROP

phthalaldehyde C8H6O2^{2, 61, 64}

mp °C	source
Compound Data
Melting point	56.17 °C	329.32 K
CSID	4642	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	134.132	H bond donors	0	ACD/LogP	0.51
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.19 g/cm³
SMILES	O=Cc1ccccc1C=O
STD InChIKey	ZWLUXSQADUDCSB-UHFFFAOYAD
Melting Points
56.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
56.00	Oxford University MSDS
56.50	PHYSPROP

phthalazine C8H6N2^{3, 64}

mp °C	source
Compound Data
Melting point	90.75 °C	363.90 K
CSID	8852	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	130.1466	H bond donors	0	ACD/LogP	0.46
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.18 g/cm³
SMILES	n2ncc1ccccc1c2
STD InChIKey	LFSXCDWNBUNEEM-UHFFFAOYAE
Melting Points
91.00	Alfa Aesar
90.50	PHYSPROP

phthalic anhydride C8H4O3^{3, 64}

mp °C	source
Compound Data
Melting point	131.40 °C	404.55 K
CSID	6552	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	148.1156	H bond donors	0	ACD/LogP	1.60
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.44 g/cm³
SMILES	O=C1OC(=O)c2ccccc12
STD InChIKey	LGRFSURHDFAFJT-UHFFFAOYAZ
Melting Points
132.00	Alfa Aesar
130.80	PHYSPROP

phthalide C8H6O2^{3, 64}

mp °C	source
Compound Data
Melting point	74.50 °C	347.65 K
CSID	6621	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	134.132	H bond donors	0	ACD/LogP	0.99
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.26 g/cm³
SMILES	O=C1OCc2ccccc12
STD InChIKey	WNZQDUSMALZDQF-UHFFFAOYAW
Melting Points
74.00	Alfa Aesar
75.00	PHYSPROP

phthalimide C8H5NO2^{3, 64}

mp °C	source
Compound Data
Melting point	236.00 °C	509.15 K
CSID	6550	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	147.1308	H bond donors	1	ACD/LogP	1.15
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.37 g/cm³
SMILES	O=C2c1ccccc1C(=O)N2
STD InChIKey	XKJCHHZQLQNZHY-UHFFFAOYAS
Melting Points
234.00	Alfa Aesar
238.00	PHYSPROP

phthaloyl chloride C8H4Cl2O2^{3, 64}

mp °C	source
Compound Data
Melting point	13.75 °C	286.90 K
CSID	13865683	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	203.0222	H bond donors	0	ACD/LogP	1.65
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.43 g/cm³
SMILES	O=C(Cl)c1ccccc1C(Cl)=O
STD InChIKey	FYXKZNLBZKRYSS-UHFFFAOYAB
Melting Points
12.00	Alfa Aesar
15.50	PHYSPROP

picric acid C6H3N3O7^{61, 64}

mp °C	source
Compound Data
Melting point	122.25 °C	395.40 K
CSID	6688	H bond acceptors	10	Rule of 5 violations	1
Molecular weight	229.1039	H bond donors	1	ACD/LogP	1.84
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.86 g/cm³
SMILES	O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1O)[N+]([O-])=O
STD InChIKey	OXNIZHLAWKMVMX-UHFFFAOYAM
Melting Points
122.00	Oxford University MSDS
122.50	PHYSPROP

pimelic acid C7H12O4^{3, 32, 64}

mp °C	source
Compound Data
Melting point	105.33 °C	378.48 K
CSID	376	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	160.1678	H bond donors	2	ACD/LogP	0.27
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.20 g/cm³
SMILES	O=C(O)CCCCCC(=O)O
STD InChIKey	WLJVNTCWHIRURA-UHFFFAOYAR
Melting Points
104.00	Alfa Aesar
106.00	DrugBank
106.00	PHYSPROP

pinacol C6H14O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	43.33 °C	316.48 K
CSID	21109330	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	118.1742	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	0.96 g/cm³
SMILES	CC(C)(O)C(C)(C)O
STD InChIKey	IVDFJHOHABJVEH-UHFFFAOYAX
Melting Points
43.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
44.00	Alfa Aesar
43.00	PHYSPROP

pinacolone C6H12O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-52.50 °C	220.65 K
CSID	6176	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	100.1589	H bond donors	0	ACD/LogP	1.07
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.80 g/cm³
SMILES	O=C(C)C(C)(C)C
STD InChIKey	PJGSXYOJTGTZAV-UHFFFAOYAH
Melting Points
-53.00	Alfa Aesar
-52.00	American Petroleum Institute. Research Project 44; Selected ...
-52.50	Oxford University MSDS
-52.50	PHYSPROP

piperazine C4H10N2^{3, 32, 64}

mp °C	source
Compound Data
Melting point	107.33 °C	380.48 K
CSID	13835459	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	86.1356	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	0.87 g/cm³
SMILES	C1CNCCN1
STD InChIKey	GLUUGHFHXGJENI-UHFFFAOYAS
Melting Points
110.00	Alfa Aesar
106.00	DrugBank
106.00	PHYSPROP

piperidine C5H11N^{3, 64}

mp °C	source
Compound Data
Melting point	-9.00 °C	264.15 K
CSID	7791	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	85.1475	H bond donors	1	ACD/LogP	0.61
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.83 g/cm³
SMILES	C1CCNCC1
STD InChIKey	NQRYJNQNLNOLGT-UHFFFAOYAY
Melting Points
-11.00	Alfa Aesar
-7.00	PHYSPROP

piperidione C9H15NO2^{9, 48, 64}

mp °C	source
Compound Data
Melting point	102.67 °C	375.82 K
CSID	6222	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	169.2209	H bond donors	1	ACD/LogP	-0.27
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.00 g/cm³
SMILES	O=C1C(C(=O)NCC1)(CC)CC
STD InChIKey	RGEVWUKXWFOAID-UHFFFAOYAK
Melting Points
102.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
102.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
104.00	PHYSPROP

piperidone C5H9NO^{3, 64}

mp °C	source
Compound Data
Melting point	38.25 °C	311.40 K
CSID	12144	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	99.1311	H bond donors	1	ACD/LogP	-0.89
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.00 g/cm³
SMILES	O=C1NCCCC1
STD InChIKey	XUWHAWMETYGRKB-UHFFFAOYAE
Melting Points
37.00	Alfa Aesar
39.50	PHYSPROP

piperonal C8H6O3^{3, 35, 64}

mp °C	source
Compound Data
Melting point	36.67 °C	309.82 K
CSID	13859497	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	150.1314	H bond donors	0	ACD/LogP	1.05
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.34 g/cm³
SMILES	c1cc2c(cc1C=O)OCO2
STD InChIKey	SATCULPHIDQDRE-UHFFFAOYAS
Melting Points
36.00	Alfa Aesar
37.00	EPISuite-ChemSpider
37.00	PHYSPROP

piperonol C8H8O3^{3, 64}

mp °C	source
Compound Data
Melting point	55.50 °C	328.65 K
CSID	9900	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	152.1473	H bond donors	1	ACD/LogP	0.90
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.33 g/cm³
SMILES	O1c2ccc(cc2OC1)CO
STD InChIKey	BHUIUXNAPJIDOG-UHFFFAOYAA
Melting Points
53.00	Alfa Aesar
58.00	PHYSPROP

piperonylic acid C8H6O4^{3, 64}

mp °C	source
Compound Data
Melting point	231.00 °C	504.15 K
CSID	6928	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	166.1308	H bond donors	1	ACD/LogP	2.01
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.47 g/cm³
SMILES	O=C(O)c1ccc2OCOc2c1
STD InChIKey	VDVJGIYXDVPQLP-UHFFFAOYAN
Melting Points
233.00	Alfa Aesar
229.00	PHYSPROP

piperonylonitrile C8H5NO2^{3, 48}

mp °C	source
Compound Data
Melting point	93.50 °C	366.65 K
CSID	70512	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	147.1308	H bond donors	0	ACD/LogP	1.88
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.34 g/cm³
SMILES	N#Cc1ccc2OCOc2c1
STD InChIKey	PKRWWZCDLJSJIF-UHFFFAOYAP
Melting Points
93.00	Alfa Aesar
94.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...

pipsyl chloride C6H4ClIO2S^{3, 64}

mp °C	source
Compound Data
Melting point	83.50 °C	356.65 K
CSID	7121	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	302.5172	H bond donors	0	ACD/LogP	3.28
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	2.04 g/cm³
SMILES	O=S(Cl)(=O)c1ccc(I)cc1
STD InChIKey	POXFXTSTVWDWIR-UHFFFAOYAO
Melting Points
82.00	Alfa Aesar
85.00	PHYSPROP

piroxicam C15H13N3O4S^{9, 35, 44, 64}

mp °C	source
Compound Data
Melting point	199.07 °C	472.22 K
CSID	10442653	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	331.3464	H bond donors	2	ACD/LogP	1.57
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.56 g/cm³
SMILES	OC=2c1ccccc1S(=O)(=O)N(C)C=2C(=O)Nc3ccccn3
STD InChIKey	QYSPLQLAKJAUJT-UHFFFAOYAT
Melting Points
198.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
199.00	EPISuite-ChemSpider
200.30	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
199.00	PHYSPROP

pivalic acid C5H10O2^{3, 4, 64}

mp °C	source
Compound Data
Melting point	34.83 °C	307.98 K
CSID	6177	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	102.1317	H bond donors	1	ACD/LogP	0.94
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.96 g/cm³
SMILES	O=C(O)C(C)(C)C
STD InChIKey	IUGYQRQAERSCNH-UHFFFAOYAP
Melting Points
33.00	Alfa Aesar
36.00	American Petroleum Institute. Research Project 44; Selected ...
35.50	PHYSPROP

pivalonitrile C5H9N^{3, 64}

mp °C	source
Compound Data
Melting point	16.00 °C	289.15 K
CSID	11909	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	83.1317	H bond donors	0	ACD/LogP	0.78
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.80 g/cm³
SMILES	N#CC(C)(C)C
STD InChIKey	JAMNHZBIQDNHMM-UHFFFAOYAT
Melting Points
17.00	Alfa Aesar
15.00	PHYSPROP

pridinol C20H25NO^{9, 48, 64}

mp °C	source
Compound Data
Melting point	120.17 °C	393.32 K
CSID	4735	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	295.4186	H bond donors	1	ACD/LogP	3.84
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.08 g/cm³
SMILES	OC(c1ccccc1)(c2ccccc2)CCN3CCCCC3
STD InChIKey	RQXCLMGKHJWMOA-UHFFFAOYAW
Melting Points
120.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
120.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
120.50	PHYSPROP

primidone C12H14N2O2^{9, 32, 44, 64}

mp °C	source
Compound Data
Melting point	281.38 °C	554.52 K
CSID	4740	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	218.2518	H bond donors	2	ACD/LogP	0.40
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.14 g/cm³
SMILES	O=C1NCNC(=O)C1(c2ccccc2)CC
STD InChIKey	DQMZLTXERSFNPB-UHFFFAOYAX
Melting Points
281.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
281.50	DrugBank
281.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
281.50	PHYSPROP

probarbital C9H14N2O3^{35, 44, 64}

mp °C	source
Compound Data
Melting point	201.33 °C	474.48 K
CSID	6213	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	198.2191	H bond donors	2	ACD/LogP	0.99
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.12 g/cm³
SMILES	O=C1NC(=O)NC(=O)C1(C(C)C)CC
STD InChIKey	HHLXJTDUHFBYAU-UHFFFAOYAJ
Melting Points
203.00	EPISuite-ChemSpider
198.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
203.00	PHYSPROP

probenecid C13H19NO4S^{3, 9, 32, 44, 61, 64}

mp °C	source
Compound Data
Melting point	196.75 °C	469.90 K
CSID	4742	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	285.3593	H bond donors	1	ACD/LogP	3.30
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.22 g/cm³
SMILES	O=S(=O)(N(CCC)CCC)c1ccc(C(=O)O)cc1
STD InChIKey	DBABZHXKTCFAPX-UHFFFAOYAR
Melting Points
199.00	Alfa Aesar
198.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
195.00	DrugBank
198.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
195.00	Oxford University MSDS
195.00	PHYSPROP

profluralin C14H16F3N3O4^{64, 70}

mp °C	source
Compound Data
Melting point	32.15 °C	305.30 K
CSID	30913	H bond acceptors	7	Rule of 5 violations	1
Molecular weight	347.2897	H bond donors	0	ACD/LogP	5.25
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.41 g/cm³
SMILES	[O-][N+](=O)c2c(N(CCC)CC1CC1)c([N+]([O-])=O)cc(c2)C(F)(F)F
STD InChIKey	ITVQAKZNYJEWKS-UHFFFAOYAO
Melting Points
32.30	PHYSPROP
32.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

propallylonal C10H13BrN2O3^{9, 48, 64}

mp °C	source
Compound Data
Melting point	178.33 °C	451.48 K
CSID	10554	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	289.1258	H bond donors	2	ACD/LogP	2.03
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.44 g/cm³
SMILES	O=C1NC(=O)NC(=O)C1(C(C)C)CC(\Br)=C
STD InChIKey	KTGWBBOJAGDSHN-UHFFFAOYAO
Melting Points
177.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
177.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
181.00	PHYSPROP

propane C3H8^{61, 64, 73}

mp °C	source
Compound Data
Melting point	-187.75 °C	85.40 K
CSID	6094	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	44.0956	H bond donors	0	ACD/LogP	2.24
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.56 g/cm³
SMILES	CCC
STD InChIKey	ATUOYWHBWRKTHZ-UHFFFAOYAU
Melting Points
-188.00	Oxford University MSDS
-187.60	PHYSPROP
-187.65	Streng AG Journal of Chemical and Engineering Data 16(3) 357...

propane sultone C3H6O3S^{3, 61, 64}

mp °C	source
Compound Data
Melting point	31.83 °C	304.98 K
CSID	13626	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	122.1429	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.42 g/cm³
SMILES	C1COS(=O)(=O)C1
STD InChIKey	FSSPGSAQUIYDCN-UHFFFAOYAH
Melting Points
32.00	Alfa Aesar
32.00	Oxford University MSDS
31.50	PHYSPROP

propene C3H6^{60, 61, 64, 73}

mp °C	source
Compound Data
Melting point	-185.09 °C	88.06 K
CSID	7954	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	42.0797	H bond donors	0	ACD/LogP	1.83
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.57 g/cm³
SMILES	CC=C
STD InChIKey	QQONPFPTGQHPMA-UHFFFAOYAA
Melting Points
-185.20	Oka T; Sato S. Bulletin of the Chemical Society of Japan 42(...
-185.00	Oxford University MSDS
-185.00	PHYSPROP
-185.15	Streng AG Journal of Chemical and Engineering Data 16(3) 357...

propionaldehyde C3H6O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-80.50 °C	192.65 K
CSID	512	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	58.0791	H bond donors	0	ACD/LogP	0.40
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.77 g/cm³
SMILES	CCC=O
STD InChIKey	NBBJYMSMWIIQGU-UHFFFAOYAZ
Melting Points
-81.00	Alfa Aesar
-80.00	American Petroleum Institute. Research Project 44; Selected ...
-81.00	Oxford University MSDS
-80.00	PHYSPROP

propionamide C3H7NO^{3, 64}

mp °C	source
Compound Data
Melting point	79.65 °C	352.80 K
CSID	6330	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	73.0938	H bond donors	2	ACD/LogP	-0.70
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.93 g/cm³
SMILES	O=C(N)CC
STD InChIKey	QLNJFJADRCOGBJ-UHFFFAOYAE
Melting Points
78.00	Alfa Aesar
81.30	PHYSPROP

propionic acid C3H6O2^{3, 4, 35, 61, 64}

mp °C	source
Compound Data
Melting point	-20.92 °C	252.23 K
CSID	1005	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	74.0785	H bond donors	1	ACD/LogP	0.19
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.02 g/cm³
SMILES	CCC(=O)O
STD InChIKey	XBDQKXXYIPTUBI-UHFFFAOYAP
Melting Points
-21.00	Alfa Aesar
-21.00	American Petroleum Institute. Research Project 44; Selected ...
-20.70	EPISuite-ChemSpider
-20.80	Oxford University MSDS
-21.10	PHYSPROP

propiononitrile C3H5N^{2, 3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-92.56 °C	180.59 K
CSID	7566	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	55.0785	H bond donors	0	ACD/LogP	0.18
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.77 g/cm³
SMILES	CCC#N
STD InChIKey	FVSKHRXBFJPNKK-UHFFFAOYAD
Melting Points
-93.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-92.00	Alfa Aesar
-93.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-92.00	Oxford University MSDS
-92.80	PHYSPROP

propiophenone C9H10O^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	18.40 °C	291.55 K
CSID	6881	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	134.1751	H bond donors	0	ACD/LogP	2.18
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.98 g/cm³
SMILES	CCC(=O)c1ccccc1
STD InChIKey	KRIOVPPHQSLHCZ-UHFFFAOYAT
Melting Points
18.00	Alfa Aesar
19.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
18.00	Oxford University MSDS
18.60	PHYSPROP

propoxur C11H15NO3^{44, 64}

mp °C	source
Compound Data
Melting point	90.75 °C	363.90 K
CSID	4775	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	209.2417	H bond donors	1	ACD/LogP	1.60
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.08 g/cm³
SMILES	O=C(Oc1ccccc1OC(C)C)NC
STD InChIKey	ISRUGXGCCGIOQO-UHFFFAOYAH
Melting Points
91.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
90.00	PHYSPROP

propyl 4-aminobenzoate C10H13NO2^{3, 64}

mp °C	source
Compound Data
Melting point	74.50 °C	347.65 K
CSID	6906	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	179.2157	H bond donors	2	ACD/LogP	2.48
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.10 g/cm³
SMILES	O=C(OCCC)c1ccc(N)cc1
STD InChIKey	NBFQYHKHPBMJJV-UHFFFAOYAX
Melting Points
74.00	Alfa Aesar
75.00	PHYSPROP

propyl acetate C5H10O2^{2, 3, 32, 61, 64}

mp °C	source
Compound Data
Melting point	-93.60 °C	179.55 K
CSID	7706	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	102.1317	H bond donors	0	ACD/LogP	1.24
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.89 g/cm³
SMILES	O=C(OCCC)C
STD InChIKey	YKYONYBAUNKHLG-UHFFFAOYAC
Melting Points
-95.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-92.00	Alfa Aesar
-93.00	DrugBank
-95.00	Oxford University MSDS
-93.00	PHYSPROP

propyl hexanoate C9H18O2^{3, 64}

mp °C	source
Compound Data
Melting point	-68.85 °C	204.30 K
CSID	11790	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	158.238	H bond donors	0	ACD/LogP	3.37
Phase 25 °C	liquid/gas	Rotatable bonds	7	Predicted density	0.88 g/cm³
SMILES	O=C(OCCC)CCCCC
STD InChIKey	HTUIWRWYYVBCFT-UHFFFAOYAY
Melting Points
-69.00	Alfa Aesar
-68.70	PHYSPROP

propylbenzene C9H12^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-99.62 °C	173.52 K
CSID	7385	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	120.1916	H bond donors	0	ACD/LogP	3.74
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.87 g/cm³
SMILES	c1ccccc1CCC
STD InChIKey	ODLMAHJVESYWTB-UHFFFAOYAK
Melting Points
-100.00	Alfa Aesar
-100.00	American Petroleum Institute. Research Project 44; Selected ...
-99.00	Oxford University MSDS
-99.50	PHYSPROP

propylcyclohexane C9H18^{4, 64}

mp °C	source
Compound Data
Melting point	-94.95 °C	178.20 K
CSID	14752	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	126.2392	H bond donors	0	ACD/LogP	4.94
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.79 g/cm³
SMILES	CCCC1CCCCC1
STD InChIKey	DEDZSLCZHWTGOR-UHFFFAOYAV
Melting Points
-95.00	American Petroleum Institute. Research Project 44; Selected ...
-94.90	PHYSPROP

propylcyclopentane C8H16^{4, 64}

mp °C	source
Compound Data
Melting point	-117.15 °C	156.00 K
CSID	15438	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	112.2126	H bond donors	0	ACD/LogP	4.38
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.79 g/cm³
SMILES	CCCC1CCCC1
STD InChIKey	KDIAMAVWIJYWHN-UHFFFAOYAU
Melting Points
-117.00	American Petroleum Institute. Research Project 44; Selected ...
-117.30	PHYSPROP

propylene oxide C3H6O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-111.97 °C	161.18 K
CSID	6138	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	58.0791	H bond donors	0	ACD/LogP	0.33
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.90 g/cm³
SMILES	CC1CO1
STD InChIKey	GOOHAUXETOMSMM-UHFFFAOYAI
Melting Points
-112.00	Alfa Aesar
-112.00	Oxford University MSDS
-111.90	PHYSPROP

propylparaben C10H12O3^{3, 28, 35, 44, 56, 61, 64, 70, 72, 72}

mp °C	source
Compound Data
Melting point	96.60 °C	369.75 K
CSID	6907	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	180.2005	H bond donors	1	ACD/LogP	2.93
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.13 g/cm³
SMILES	O=C(OCCC)c1ccc(O)cc1
STD InChIKey	QELSKZZBTMNZEB-UHFFFAOYAD
Melting Points
97.00	Alfa Aesar
97.00	CRC Handbook of Chemistry and Physics
97.00	EPISuite-ChemSpider
96.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
96.50	Merck Index
96.50	Oxford University MSDS
97.00	PHYSPROP
96.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
96.00	Sigma-Aldrich
96.50	Sigma-Aldrich

propylthiouracil C7H10N2OS^{32, 61, 64}

mp °C	source
Compound Data
Melting point	219.67 °C	492.82 K
CSID	571424	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	170.2321	H bond donors	2	ACD/LogP	1.37
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.24 g/cm³
SMILES	S=C1N/C(=C\C(=O)N1)CCC
STD InChIKey	KNAHARQHSZJURB-UHFFFAOYAR
Melting Points
219.00	DrugBank
220.00	Oxford University MSDS
220.00	PHYSPROP

putrescine C4H12N2^{3, 32, 61, 64}

mp °C	source
Compound Data
Melting point	27.38 °C	300.52 K
CSID	13837702	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	88.1515	H bond donors	4	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	0.86 g/cm³
SMILES	C(CCN)CN
STD InChIKey	KIDHWZJUCRJVML-UHFFFAOYAX
Melting Points
27.00	Alfa Aesar
27.50	DrugBank
27.50	Oxford University MSDS
27.50	PHYSPROP

pyrazinamide C5H5N3O^{9, 32, 44, 48, 64}

mp °C	source
Compound Data
Melting point	190.40 °C	463.55 K
CSID	1017	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	123.1127	H bond donors	2	ACD/LogP	-0.37
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.30 g/cm³
SMILES	O=C(N)c1nccnc1
STD InChIKey	IPEHBUMCGVEMRF-UHFFFAOYAZ
Melting Points
189.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
192.00	DrugBank
190.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
189.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
192.00	PHYSPROP

pyrazine C4H4N2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	54.33 °C	327.48 K
CSID	8904	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	80.088	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.05 g/cm³
SMILES	c1cnccn1
STD InChIKey	KYQCOXFCLRTKLS-UHFFFAOYAV
Melting Points
53.00	Alfa Aesar
55.00	Oxford University MSDS
55.00	PHYSPROP

pyridine C5H5N^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-41.90 °C	231.25 K
CSID	1020	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	79.0999	H bond donors	0	ACD/LogP	0.84
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.96 g/cm³
SMILES	c1ccncc1
STD InChIKey	JUJWROOIHBZHMG-UHFFFAOYAY
Melting Points
-42.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-42.00	Alfa Aesar
-42.00	Oxford University MSDS
-41.60	PHYSPROP

pyridine N-oxide C5H5NO^{3, 64}

mp °C	source
Compound Data
Melting point	64.75 °C	337.90 K
CSID	12229	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	95.0993	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.03 g/cm³
SMILES	c1cc[n+](cc1)[O-]
STD InChIKey	ILVXOBCQQYKLDS-UHFFFAOYAZ
Melting Points
64.00	Alfa Aesar
65.50	PHYSPROP

pyrimethamine C12H13ClN4^{32, 61, 64}

mp °C	source
Compound Data
Melting point	233.33 °C	506.48 K
CSID	4819	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	248.7114	H bond donors	4	ACD/LogP	2.75
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.30 g/cm³
SMILES	Clc2ccc(c1c(nc(nc1CC)N)N)cc2
STD InChIKey	WKSAUQYGYAYLPV-UHFFFAOYAW
Melting Points
233.50	DrugBank
233.00	Oxford University MSDS
233.50	PHYSPROP

pyrimidine C4H4N2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	21.33 °C	294.48 K
CSID	8903	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	80.088	H bond donors	0	ACD/LogP	0.26
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.05 g/cm³
SMILES	c1cncnc1
STD InChIKey	CZPWVGJYEJSRLH-UHFFFAOYAT
Melting Points
21.00	Alfa Aesar
21.00	Oxford University MSDS
22.00	PHYSPROP

pyrithione C5H5NOS^{3, 61}

mp °C	source
Compound Data
Melting point	70.75 °C	343.90 K
CSID	10446934	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	127.1643	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.26 g/cm³
SMILES	[O-][n+]1ccccc1S
STD InChIKey	FGVVTMRZYROCTH-UHFFFAOYAC
Melting Points
71.00	Alfa Aesar
70.50	Oxford University MSDS

pyrogallol C6H6O3^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	133.00 °C	406.15 K
CSID	13835557	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	126.11	H bond donors	3	ACD/LogP	0.29
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.49 g/cm³
SMILES	Oc1cccc(O)c1O
STD InChIKey	WQGWDDDVZFFDIG-UHFFFAOYAT
Melting Points
134.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
133.00	Alfa Aesar
132.00	Oxford University MSDS
133.00	PHYSPROP

pyrrole C4H5N^{61, 64}

mp °C	source
Compound Data
Melting point	-23.20 °C	249.95 K
CSID	7736	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	67.0892	H bond donors	1	ACD/LogP	0.84
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.99 g/cm³
SMILES	c1cc[nH]c1
STD InChIKey	KAESVJOAVNADME-UHFFFAOYAK
Melting Points
-23.00	Oxford University MSDS
-23.40	PHYSPROP

pyrrole-2-carboxaldehyde C5H5NO^{3, 64}

mp °C	source
Compound Data
Melting point	44.75 °C	317.90 K
CSID	13254	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	95.0993	H bond donors	1	ACD/LogP	0.64
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.20 g/cm³
SMILES	O=Cc1cccn1
STD InChIKey	ZSKGQVFRTSEPJT-UHFFFAOYAN
Melting Points
43.00	Alfa Aesar
46.50	PHYSPROP

pyruvic acid C3H4O3^{3, 3, 6, 28, 32, 61, 61, 64, 72}

mp °C	source
Compound Data
Melting point	12.16 °C	285.31 K
CSID	1031	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	88.0621	H bond donors	1	ACD/LogP	-1.24
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	1.26 g/cm³
SMILES	O=C(C(=O)O)C
STD InChIKey	LCTONWCANYUPML-UHFFFAOYAJ
Melting Points
11.00	Alfa Aesar
11.50	Alfa Aesar
12.00	Bedoukian Research
13.80	CRC Handbook of Chemistry and Physics
11.80	DrugBank
12.00	Oxford University MSDS
12.00	Oxford University MSDS
13.80	PHYSPROP
11.50	Sigma-Aldrich

quaterphenyl C24H18^{3, 64}

mp °C	source
Compound Data
Melting point	318.50 °C	591.65 K
CSID	8353	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	306.3997	H bond donors	0	ACD/LogP	7.29
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.07 g/cm³
SMILES	c1cc(ccc1c2ccccc2)c3ccc(cc3)c4ccccc4
STD InChIKey	GPRIERYVMZVKTC-UHFFFAOYAG
Melting Points
317.00	Alfa Aesar
320.00	PHYSPROP

quinaldic acid C10H7NO2^{3, 32, 64}

mp °C	source
Compound Data
Melting point	156.67 °C	429.82 K
CSID	6857	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	173.1681	H bond donors	1	ACD/LogP	2.27
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.34 g/cm³
SMILES	c1ccc2c(c1)ccc(n2)C(=O)O
STD InChIKey	LOAUVZALPPNFOQ-UHFFFAOYAV
Melting Points
158.00	Alfa Aesar
156.00	DrugBank
156.00	PHYSPROP

quinaldine C10H9N^{3, 64}

mp °C	source
Compound Data
Melting point	-1.75 °C	271.40 K
CSID	13870160	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	143.1852	H bond donors	0	ACD/LogP	2.54
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.08 g/cm³
SMILES	Cc1ccc2ccccc2n1
STD InChIKey	SMUQFGGVLNAIOZ-UHFFFAOYAY
Melting Points
-2.00	Alfa Aesar
-1.50	PHYSPROP

quinazoline C8H6N2^{3, 64}

mp °C	source
Compound Data
Melting point	47.50 °C	320.65 K
CSID	8855	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	130.1466	H bond donors	0	ACD/LogP	1.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.18 g/cm³
SMILES	c1ccc2c(c1)cncn2
STD InChIKey	JWVCLYRUEFBMGU-UHFFFAOYAV
Melting Points
47.00	Alfa Aesar
48.00	PHYSPROP

quinoline C9H7N^{3, 64}

mp °C	source
Compound Data
Melting point	-14.89 °C	258.26 K
CSID	6780	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	129.1586	H bond donors	0	ACD/LogP	2.08
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.11 g/cm³
SMILES	n1cccc2ccccc12
STD InChIKey	SMWDFEZZVXVKRB-UHFFFAOYAU
Melting Points
-15.00	Alfa Aesar
-14.78	PHYSPROP

quinoline-2-carboxaldehyde C10H7NO^{3, 64}

mp °C	source
Compound Data
Melting point	69.50 °C	342.65 K
CSID	71926	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	157.1687	H bond donors	0	ACD/LogP	2.14
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.22 g/cm³
SMILES	O=Cc1nc2ccccc2cc1
STD InChIKey	WPYJKGWLDJECQD-UHFFFAOYAZ
Melting Points
68.00	Alfa Aesar
71.00	PHYSPROP

quinoline-4-carboxaldehyde C10H7NO^{3, 64}

mp °C	source
Compound Data
Melting point	50.50 °C	323.65 K
CSID	70450	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	157.1687	H bond donors	0	ACD/LogP	1.51
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.22 g/cm³
SMILES	O=Cc1c2ccccc2ncc1
STD InChIKey	MGCGJBXTNWUHQE-UHFFFAOYAT
Melting Points
50.00	Alfa Aesar
51.00	PHYSPROP

quinolone C9H7NO^{3, 64}

mp °C	source
Compound Data
Melting point	198.75 °C	471.90 K
CSID	5816	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	145.158	H bond donors	1	ACD/LogP	1.26
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.19 g/cm³
SMILES	O=C2/C=C\c1c(cccc1)N2
STD InChIKey	LISFMEBWQUVKPJ-UHFFFAOYAF
Melting Points
198.00	Alfa Aesar
199.50	PHYSPROP

quinoxaline C8H6N2^{3, 64}

mp °C	source
Compound Data
Melting point	29.00 °C	302.15 K
CSID	21106470	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	130.1466	H bond donors	0	ACD/LogP	1.30
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.18 g/cm³
SMILES	c1cccc2nccnc12
STD InChIKey	XSCHRSMBECNVNS-UHFFFAOYAS
Melting Points
30.00	Alfa Aesar
28.00	PHYSPROP

resorcinol C6H6O2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	110.75 °C	383.90 K
CSID	4878	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	110.1106	H bond donors	2	ACD/LogP	0.82
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.28 g/cm³
SMILES	c1cc(cc(c1)O)O
STD InChIKey	GHMLBKRAJCXXBS-UHFFFAOYAB
Melting Points
110.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
111.00	Alfa Aesar
111.00	Oxford University MSDS
111.00	PHYSPROP

resorcinol monobenzoate C13H10O3^{3, 64}

mp °C	source
Compound Data
Melting point	133.00 °C	406.15 K
CSID	8366	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	214.2167	H bond donors	1	ACD/LogP	3.03
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.25 g/cm³
SMILES	O=C(Oc1cccc(O)c1)c2ccccc2
STD InChIKey	GDESWOTWNNGOMW-UHFFFAOYAL
Melting Points
132.00	Alfa Aesar
134.00	PHYSPROP

rhodanine C3H3NOS2^{3, 64}

mp °C	source
Compound Data
Melting point	169.50 °C	442.65 K
CSID	1013337	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	133.192	H bond donors	1	ACD/LogP	0.06
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.59 g/cm³
SMILES	O=C1NC(=S)SC1
STD InChIKey	KIWUVOGUEXMXSV-UHFFFAOYAP
Melting Points
169.00	Alfa Aesar
170.00	PHYSPROP

rothane C14H10Cl4^{61, 64}

mp °C	source
Compound Data
Melting point	109.25 °C	382.40 K
CSID	6057	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	320.0412	H bond donors	0	ACD/LogP	5.39
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.37 g/cm³
SMILES	Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)Cl
STD InChIKey	AHJKRLASYNVKDZ-UHFFFAOYAJ
Melting Points
109.00	Oxford University MSDS
109.50	PHYSPROP

saccharin C7H5NO3S^{3, 44}

mp °C	source
Compound Data
Melting point	229.15 °C	502.30 K
CSID	4959	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	183.1845	H bond donors	1	ACD/LogP	0.91
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.56 g/cm³
SMILES	O=C2c1ccccc1S(=O)(=O)N2
STD InChIKey	CVHZOJJKTDOEJC-UHFFFAOYAR
Melting Points
229.00	Alfa Aesar
229.30	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...

salicylacetic acid C9H8O5^{3, 64}

mp °C	source
Compound Data
Melting point	190.00 °C	463.15 K
CSID	62668	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	196.1568	H bond donors	2	ACD/LogP	0.70
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.43 g/cm³
SMILES	O=C(O)c1ccccc1OCC(=O)O
STD InChIKey	JLLXSRLEXBECPY-UHFFFAOYAI
Melting Points
189.00	Alfa Aesar
191.00	PHYSPROP

salicylamide C7H7NO2^{2, 3, 35, 44, 61, 64}

mp °C	source
Compound Data
Melting point	141.00 °C	414.15 K
CSID	4963	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	137.136	H bond donors	3	ACD/LogP	1.41
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.29 g/cm³
SMILES	O=C(c1ccccc1O)N
STD InChIKey	SKZKKFZAGNVIMN-UHFFFAOYAB
Melting Points
142.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
140.00	Alfa Aesar
142.00	EPISuite-ChemSpider
140.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
140.00	Oxford University MSDS
142.00	PHYSPROP

salicylic acid C7H6O3^{2, 3, 9, 20, 21, 32, 35, 44, 48, 61, 61, 64, 70, 84}

mp °C	source
Compound Data
Melting point	158.75 °C	431.90 K
CSID	331	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	138.1207	H bond donors	2	ACD/LogP	2.01
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.38 g/cm³
SMILES	c1ccc(c(c1)C(=O)O)O
STD InChIKey	YGSDEFSMJLZEOE-UHFFFAOYAQ
Melting Points
160.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
159.00	Alfa Aesar
157.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
159.00	Chemical Land
158.00	ChemIDplus
158.00	DrugBank
158.00	EPISuite-ChemSpider
158.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
157.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
161.00	Oxford University MSDS
161.00	Oxford University MSDS
159.00	PHYSPROP
158.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)
159.50	Wolfram Alpha

salicylic alcohol C7H8O2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	85.67 °C	358.82 K
CSID	4962	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	124.1372	H bond donors	2	ACD/LogP	0.30
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.22 g/cm³
SMILES	OCc1ccccc1O
STD InChIKey	CQRYARSYNCAZFO-UHFFFAOYAM
Melting Points
85.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
85.00	Alfa Aesar
87.00	PHYSPROP

salicylideneaniline C13H11NO^{64, 77}

mp °C	source
Compound Data
Melting point	48.50 °C	321.65 K
CSID	10237273	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	197.2325	H bond donors	1	ACD/LogP	3.09
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.06 g/cm³
SMILES	Oc2ccccc2/C=N/c1ccccc1
STD InChIKey	QIYHCQVVYSSDTI-GXDHUFHOBW
Melting Points
49.50	PHYSPROP
47.50	UsefulChem EXP269

sebacic acid C10H18O4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	132.82 °C	405.97 K
CSID	5004	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	202.2475	H bond donors	2	ACD/LogP	1.86
Phase 25 °C	solid	Rotatable bonds	9	Predicted density	1.11 g/cm³
SMILES	O=C(O)CCCCCCCCC(=O)O
STD InChIKey	CXMXRPHRNRROMY-UHFFFAOYAE
Melting Points
133.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
133.00	Alfa Aesar
134.50	Oxford University MSDS
130.80	PHYSPROP

sebacoyl chloride C10H16Cl2O2^{3, 64}

mp °C	source
Compound Data
Melting point	-3.75 °C	269.40 K
CSID	59462	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	239.1388	H bond donors	0	ACD/LogP	3.35
Phase 25 °C	liquid/gas	Rotatable bonds	9	Predicted density	1.14 g/cm³
SMILES	ClC(=O)CCCCCCCCC(Cl)=O
STD InChIKey	WMPOZLHMGVKUEJ-UHFFFAOYAH
Melting Points
-5.00	Alfa Aesar
-2.50	PHYSPROP

silvadene C10H10N4O2S^{3, 35, 44}

mp °C	source
Compound Data
Melting point	254.33 °C	527.48 K
CSID	5026	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	250.277	H bond donors	3	ACD/LogP	-0.12
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.50 g/cm³
SMILES	O=S(=O)(Nc1ncccn1)c2ccc(N)cc2
STD InChIKey	SEEPANYCNGTZFQ-UHFFFAOYAL
Melting Points
255.00	Alfa Aesar
255.50	EPISuite-ChemSpider
252.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...

simazine C7H12ClN5^{3, 64}

mp °C	source
Compound Data
Melting point	227.00 °C	500.15 K
CSID	5027	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	201.6567	H bond donors	2	ACD/LogP	2.28
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.32 g/cm³
SMILES	Clc1nc(nc(n1)NCC)NCC
STD InChIKey	ODCWYMIRDDJXKW-UHFFFAOYAN
Melting Points
228.00	Alfa Aesar
226.00	PHYSPROP

sowell C9H18N2O4^{9, 32, 44, 48, 61, 64}

mp °C	source
Compound Data
Melting point	104.67 °C	377.82 K
CSID	3924	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	218.2502	H bond donors	4	ACD/LogP	0.70
Phase 25 °C	solid	Rotatable bonds	8	Predicted density	1.14 g/cm³
SMILES	O=C(OCC(COC(=O)N)(C)CCC)N
STD InChIKey	NPPQSCRMBWNHMW-UHFFFAOYAM
Melting Points
104.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
105.00	DrugBank
105.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
104.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
105.00	Oxford University MSDS
105.00	PHYSPROP

spermidine C7H19N3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	23.75 °C	296.90 K
CSID	1071	H bond acceptors	3	Rule of 5 violations	1
Molecular weight	145.2459	H bond donors	5	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	9	Predicted density	0.91 g/cm³
SMILES	C(CCNCCCN)CN
STD InChIKey	ATHGHQPFGPMSJY-UHFFFAOYAK
Melting Points
24.00	Alfa Aesar
23.50	Oxford University MSDS
Values not used in calculating the average melting point
258.00	PHYSPROP¹
1. salt JCB

spermine C10H26N4^{3, 32, 64, 64}

mp °C	source
Compound Data
Melting point	28.67 °C	301.82 K
CSID	1072	H bond acceptors	4	Rule of 5 violations	1
Molecular weight	202.3402	H bond donors	6	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	13	Predicted density	0.93 g/cm³
SMILES	C(CCNCCCN)CNCCCN
STD InChIKey	PFNFFQXMRSDOHW-UHFFFAOYAC
Melting Points
29.00	Alfa Aesar
28.00	DrugBank
29.00	PHYSPROP
Values not used in calculating the average melting point
301.50	PHYSPROP¹
1. salt JCB

spiperone C23H26FN3O2^{9, 48, 64}

mp °C	source
Compound Data
Melting point	190.60 °C	463.75 K
CSID	5075	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	395.4698	H bond donors	1	ACD/LogP	3.25
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.27 g/cm³
SMILES	c1ccc(cc1)N2CNC(=O)C23CCN(CC3)CCCC(=O)c4ccc(cc4)F
STD InChIKey	DKGZKTPJOSAWFA-UHFFFAOYAX
Melting Points
190.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
190.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
191.80	PHYSPROP

stearic acid C18H36O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	69.43 °C	342.58 K
CSID	5091	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	284.4772	H bond donors	1	ACD/LogP	8.22
Phase 25 °C	solid	Rotatable bonds	16	Predicted density	0.89 g/cm³
SMILES	O=C(O)CCCCCCCCCCCCCCCCC
STD InChIKey	QIQXTHQIDYTFRH-UHFFFAOYAB
Melting Points
71.00	Alfa Aesar
68.00	Oxford University MSDS
69.30	PHYSPROP

stearone C35H70O^{3, 64}

mp °C	source
Compound Data
Melting point	88.00 °C	361.15 K
CSID	10009	H bond acceptors	1	Rule of 5 violations	2
Molecular weight	506.9297	H bond donors	0	ACD/LogP	16.85
Phase 25 °C	solid	Rotatable bonds	32	Predicted density	0.84 g/cm³
SMILES	O=C(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
STD InChIKey	DMCJFWXGXUEHFD-UHFFFAOYAX
Melting Points
87.00	Alfa Aesar
89.00	PHYSPROP

stearylamine C18H39N^{35, 61, 64}

mp °C	source
Compound Data
Melting point	53.93 °C	327.08 K
CSID	15016	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	269.509	H bond donors	2	ACD/LogP	8.19
Phase 25 °C	solid	Rotatable bonds	17	Predicted density	0.82 g/cm³
SMILES	CCCCCCCCCCCCCCCCCCN
STD InChIKey	REYJJPSVUYRZGE-UHFFFAOYAC
Melting Points
52.90	EPISuite-ChemSpider
56.00	Oxford University MSDS
52.90	PHYSPROP

suberic acid C8H14O4^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	143.50 °C	416.65 K
CSID	10025	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	174.1944	H bond donors	2	ACD/LogP	0.80
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.16 g/cm³
SMILES	O=C(O)CCCCCCC(=O)O
STD InChIKey	TYFQFVWCELRYAO-UHFFFAOYAN
Melting Points
144.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
143.00	Alfa Aesar
143.00	Oxford University MSDS
144.00	PHYSPROP

succinic acid C4H6O4^{2, 3, 32, 35, 61, 64}

mp °C	source
Compound Data
Melting point	187.08 °C	460.23 K
CSID	1078	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	118.088	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.41 g/cm³
SMILES	C(CC(=O)O)C(=O)O
STD InChIKey	KDYFGRWQOYBRFD-UHFFFAOYAC
Melting Points
188.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
187.00	Alfa Aesar
186.50	DrugBank
188.00	EPISuite-ChemSpider
185.00	Oxford University MSDS
188.00	PHYSPROP

succinic anhydride C4H4O3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	119.50 °C	392.65 K
CSID	7634	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	100.0728	H bond donors	0	ACD/LogP	-1.30
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.38 g/cm³
SMILES	O=C1OC(=O)CC1
STD InChIKey	RINCXYDBBGOEEQ-UHFFFAOYAN
Melting Points
120.00	Alfa Aesar
119.50	Oxford University MSDS
119.00	PHYSPROP

succinimide C4H5NO2^{3, 64}

mp °C	source
Compound Data
Melting point	125.25 °C	398.40 K
CSID	10955	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	99.088	H bond donors	1	ACD/LogP	-1.18
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.27 g/cm³
SMILES	O=C1NC(=O)CC1
STD InChIKey	KZNICNPSHKQLFF-UHFFFAOYAV
Melting Points
124.00	Alfa Aesar
126.50	PHYSPROP

succinonitrile C4H4N2^{2, 3, 64}

mp °C	source
Compound Data
Melting point	54.83 °C	327.98 K
CSID	21106481	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	80.088	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.98 g/cm³
SMILES	N#CCCC#N
STD InChIKey	IAHFWCOBPZCAEA-UHFFFAOYAW
Melting Points
56.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
54.00	Alfa Aesar
54.50	PHYSPROP

succinyl chloride C4H4Cl2O2^{3, 64}

mp °C	source
Compound Data
Melting point	18.50 °C	291.65 K
CSID	13867055	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	154.9794	H bond donors	0	ACD/LogP	1.01
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	1.39 g/cm³
SMILES	ClC(=O)CCC(Cl)=O
STD InChIKey	IRXBNHGNHKNOJI-UHFFFAOYAK
Melting Points
17.00	Alfa Aesar
20.00	PHYSPROP

sulfacytine C12H14N4O3S^{32, 64}

mp °C	source
Compound Data
Melting point	166.88 °C	440.02 K
CSID	5131	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	294.3296	H bond donors	3	ACD/LogP	-0.49
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.45 g/cm³
SMILES	O=C1/N=C(\C=C/N1CC)NS(=O)(=O)c2ccc(N)cc2
STD InChIKey	SIBQAECNSSQUOD-UHFFFAOYAA
Melting Points
166.50	DrugBank
167.25	PHYSPROP

sulfamerazine C11H12N4O2S^{3, 9, 32, 44, 63, 63, 64}

mp °C	source
Compound Data
Melting point	235.58 °C	508.73 K
CSID	5134	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	264.3036	H bond donors	3	ACD/LogP	0.34
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.44 g/cm³
SMILES	O=S(=O)(Nc1nc(ccn1)C)c2ccc(N)cc2
STD InChIKey	QPPBRPIAZZHUNT-UHFFFAOYAN
Melting Points
236.00	Alfa Aesar
234.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
236.00	DrugBank
236.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
235.00	Patent 7766979
236.00	PHYSPROP
Values not used in calculating the average melting point
170.00	Patent 7766979¹
1. possibly for uncommon polymorph

sulfamethoxazole C10H11N3O3S^{32, 35, 44, 64}

mp °C	source
Compound Data
Melting point	168.12 °C	441.27 K
CSID	5138	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	253.2776	H bond donors	3	ACD/LogP	0.89
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.46 g/cm³
SMILES	O=S(=O)(Nc1noc(c1)C)c2ccc(N)cc2
STD InChIKey	JLKIGFTWXXRPMT-UHFFFAOYAI
Melting Points
167.00	DrugBank
167.00	EPISuite-ChemSpider
171.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
167.00	PHYSPROP

sulfapyridine C11H11N3O2S^{32, 61, 64}

mp °C	source
Compound Data
Melting point	191.83 °C	464.98 K
CSID	5145	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	249.2889	H bond donors	3	ACD/LogP	0.03
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.43 g/cm³
SMILES	O=S(=O)(Nc1ncccc1)c2ccc(N)cc2
STD InChIKey	GECHUMIMRBOMGK-UHFFFAOYAO
Melting Points
192.00	DrugBank
191.50	Oxford University MSDS
192.00	PHYSPROP

sulfolane C4H8O2S^{3, 64}

mp °C	source
Compound Data
Melting point	27.30 °C	300.45 K
CSID	29080	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	120.1701	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.26 g/cm³
SMILES	C1CCS(=O)(=O)C1
STD InChIKey	HXJUTPCZVOIRIF-UHFFFAOYAA
Melting Points
27.00	Alfa Aesar
27.60	PHYSPROP

sulthiame C10H14N2O4S2^{9, 64}

mp °C	source
Compound Data
Melting point	180.50 °C	453.65 K
CSID	5163	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	290.3592	H bond donors	2	ACD/LogP	-0.43
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.47 g/cm³
SMILES	O=S2(=O)N(c1ccc(cc1)S(=O)(=O)N)CCCC2
STD InChIKey	HMHVCUVYZFYAJI-UHFFFAOYAA
Melting Points
180.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
181.00	PHYSPROP

sumatriptan C14H21N3O2S^{9, 32, 64}

mp °C	source
Compound Data
Melting point	169.67 °C	442.82 K
CSID	5165	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	295.4004	H bond donors	2	ACD/LogP	0.67
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.24 g/cm³
SMILES	O=S(=O)(NC)Cc1cc2c(cc1)ncc2CCN(C)C
STD InChIKey	KQKPFRSPSRPDEB-UHFFFAOYAF
Melting Points
169.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
170.00	DrugBank
170.00	PHYSPROP

syringaldehyde C9H10O4^{3, 64}

mp °C	source
Compound Data
Melting point	112.50 °C	385.65 K
CSID	8333	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	182.1733	H bond donors	1	ACD/LogP	1.30
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.24 g/cm³
SMILES	COc1cc(cc(c1O)OC)C=O
STD InChIKey	KCDXJAYRVLXPFO-UHFFFAOYAW
Melting Points
112.00	Alfa Aesar
113.00	PHYSPROP

syringic acid C9H10O5^{3, 61, 64}

mp °C	source
Compound Data
Melting point	206.50 °C	479.65 K
CSID	10289	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	198.1727	H bond donors	2	ACD/LogP	1.13
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.33 g/cm³
SMILES	O=C(O)c1cc(OC)c(O)c(OC)c1
STD InChIKey	JMSVCTWVEWCHDZ-UHFFFAOYAU
Melting Points
207.00	Alfa Aesar
205.00	Oxford University MSDS
207.50	PHYSPROP

syringol C8H10O3^{2, 3, 64}

mp °C	source
Compound Data
Melting point	55.17 °C	328.32 K
CSID	6774	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	154.1632	H bond donors	1	ACD/LogP	0.77
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.13 g/cm³
SMILES	O(c1cccc(OC)c1O)C
STD InChIKey	KLIDCXVFHGNTTM-UHFFFAOYAG
Melting Points
55.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
54.00	Alfa Aesar
56.50	PHYSPROP

t-butanol C4H10O^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	25.35 °C	298.50 K
CSID	6146	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	74.1216	H bond donors	1	ACD/LogP	0.58
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.81 g/cm³
SMILES	CC(C)(C)O
STD InChIKey	DKGAVHZHDRPRBM-UHFFFAOYAF
Melting Points
25.00	Alfa Aesar
26.00	American Petroleum Institute. Research Project 44; Selected ...
25.00	Oxford University MSDS
25.40	PHYSPROP

t-butyl benzenecarboperoxoate C11H14O3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	7.67 °C	280.82 K
CSID	11472	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	194.2271	H bond donors	0	ACD/LogP	3.33
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	1.06 g/cm³
SMILES	O=C(OOC(C)(C)C)c1ccccc1
STD InChIKey	GJBRNHKUVLOCEB-UHFFFAOYAT
Melting Points
7.00	Alfa Aesar
8.00	Oxford University MSDS
8.00	PHYSPROP

t-butyl bromide C4H9Br^{3, 31, 64}

mp °C	source
Compound Data
Melting point	-17.40 °C	255.75 K
CSID	10053	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	137.0183	H bond donors	0	ACD/LogP	2.38
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.27 g/cm³
SMILES	BrC(C)(C)C
STD InChIKey	RKSOPLXZQNSWAS-UHFFFAOYAL
Melting Points
-20.00	Alfa Aesar
-16.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-16.20	PHYSPROP

t-butyl chloride C4H9Cl^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-25.75 °C	247.40 K
CSID	10054	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	92.5673	H bond donors	0	ACD/LogP	2.20
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.87 g/cm³
SMILES	ClC(C)(C)C
STD InChIKey	NBRKLOOSMBRFMH-UHFFFAOYAL
Melting Points
-26.00	Alfa Aesar
-25.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-26.00	Oxford University MSDS
-26.00	PHYSPROP

t-butyl hydroperoxide C4H10O2^{61, 64}

mp °C	source
Compound Data
Melting point	-5.50 °C	267.65 K
CSID	6170	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	90.121	H bond donors	1	ACD/LogP	1.23
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.92 g/cm³
SMILES	CC(C)(C)OO
STD InChIKey	CIHOLLKRGTVIJN-UHFFFAOYAX
Melting Points
-3.00	Oxford University MSDS
-8.00	PHYSPROP

t-butylacetylene C6H10^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-78.05 °C	195.10 K
CSID	12924	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	82.1436	H bond donors	0	ACD/LogP	2.23
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.74 g/cm³
SMILES	C#CC(C)(C)C
STD InChIKey	PPWNCLVNXGCGAF-UHFFFAOYAJ
Melting Points
-78.00	Alfa Aesar
-78.00	American Petroleum Institute. Research Project 44; Selected ...
-78.00	Oxford University MSDS
-78.20	PHYSPROP

t-butylbenzene C10H14^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-58.33 °C	214.82 K
CSID	7088	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	134.2182	H bond donors	0	ACD/LogP	3.91
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.86 g/cm³
SMILES	c1ccccc1C(C)(C)C
STD InChIKey	YTZKOQUCBOVLHL-UHFFFAOYAK
Melting Points
-58.00	Alfa Aesar
-58.00	American Petroleum Institute. Research Project 44; Selected ...
-59.50	Oxford University MSDS
-57.80	PHYSPROP

t-butylcyclohexane C10H20^{3, 64}

mp °C	source
Compound Data
Melting point	-41.10 °C	232.05 K
CSID	17481	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	140.2658	H bond donors	0	ACD/LogP	5.11
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.81 g/cm³
SMILES	CC(C)(C)C1CCCCC1
STD InChIKey	XTVMZZBLCLWBPM-UHFFFAOYAR
Melting Points
-41.00	Alfa Aesar
-41.20	PHYSPROP

t-butylisothiocyanate C5H9NS^{3, 64}

mp °C	source
Compound Data
Melting point	10.25 °C	283.40 K
CSID	11057	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	115.1967	H bond donors	0	ACD/LogP	2.17
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.89 g/cm³
SMILES	S=C=N/C(C)(C)C
STD InChIKey	ZFWFRTVIIMTOLY-UHFFFAOYAZ
Melting Points
10.00	Alfa Aesar
10.50	PHYSPROP

t-butylthiol C4H10S^{4, 64}

mp °C	source
Compound Data
Melting point	0.25 °C	273.40 K
CSID	6147	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	90.1872	H bond donors	0	ACD/LogP	1.95
Phase 25 °C	liquid/gas	Rotatable bonds	1	Predicted density	0.83 g/cm³
SMILES	SC(C)(C)C
STD InChIKey	WMXCDAVJEZZYLT-UHFFFAOYAT
Melting Points
1.00	American Petroleum Institute. Research Project 44; Selected ...
-0.50	PHYSPROP

taurolidine C7H16N4O4S2^{9, 64}

mp °C	source
Compound Data
Melting point	155.00 °C	428.15 K
CSID	27486	H bond acceptors	8	Rule of 5 violations	0
Molecular weight	284.3563	H bond donors	2	ACD/LogP	-2.55
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.47 g/cm³
SMILES	O=S2(=O)NCN(CN1CCS(=O)(=O)NC1)CC2
STD InChIKey	AJKIRUJIDFJUKJ-UHFFFAOYAI
Melting Points
154.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
156.00	PHYSPROP

terbutrex C10H19N5S^{61, 64, 70}

mp °C	source
Compound Data
Melting point	104.33 °C	377.48 K
CSID	12874	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	241.3564	H bond donors	2	ACD/LogP	3.44
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.13 g/cm³
SMILES	S(c1nc(nc(n1)NC(C)(C)C)NCC)C
STD InChIKey	IROINLKCQGIITA-UHFFFAOYAZ
Melting Points
104.00	Oxford University MSDS
104.00	PHYSPROP
105.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

terephthalaldehyde C8H6O2^{2, 2, 3, 64}

mp °C	source
Compound Data
Melting point	116.00 °C	389.15 K
CSID	11673	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	134.132	H bond donors	0	ACD/LogP	1.49
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.19 g/cm³
SMILES	O=Cc1ccc(C=O)cc1
STD InChIKey	KUCOHFSKRZZVRO-UHFFFAOYAC
Melting Points
115.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
116.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
116.00	Alfa Aesar
117.00	PHYSPROP

terephthalonitrile C8H4N2^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	225.38 °C	498.52 K
CSID	11672	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	128.1308	H bond donors	0	ACD/LogP	1.51
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.16 g/cm³
SMILES	c1cc(ccc1C#N)C#N
STD InChIKey	BHXFKXOIODIUJO-UHFFFAOYAQ
Melting Points
226.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
226.00	Alfa Aesar
225.50	Oxford University MSDS
224.00	PHYSPROP

terephthaloyl chloride C8H4Cl2O2^{3, 64}

mp °C	source
Compound Data
Melting point	82.25 °C	355.40 K
CSID	7207	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	203.0222	H bond donors	0	ACD/LogP	2.63
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.43 g/cm³
SMILES	O=C(Cl)c1ccc(C(Cl)=O)cc1
STD InChIKey	LXEJRKJRKIFVNY-UHFFFAOYAY
Melting Points
81.00	Alfa Aesar
83.50	PHYSPROP

terphenyl C18H14^{3, 7, 64}

mp °C	source
Compound Data
Melting point	56.40 °C	329.55 K
CSID	6508	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	230.3038	H bond donors	0	ACD/LogP	5.27
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.05 g/cm³
SMILES	c1cc(ccc1)c3ccccc3c2ccccc2
STD InChIKey	OIAQMFOKAXHPNH-UHFFFAOYAT
Melting Points
57.00	Alfa Aesar
56.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
56.20	PHYSPROP

terphenyl C18H14^{3, 7, 61, 64}

mp °C	source
Compound Data
Melting point	212.53 °C	485.67 K
CSID	6848	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	230.3038	H bond donors	0	ACD/LogP	5.63
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.05 g/cm³
SMILES	c1cc(ccc1)c2ccc(cc2)c3ccccc3
STD InChIKey	XJKSTNDFUHDPQJ-UHFFFAOYAJ
Melting Points
214.00	Alfa Aesar
213.00	Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie....
213.00	Oxford University MSDS
210.10	PHYSPROP

terpyridine C15H11N3^{3, 64}

mp °C	source
Compound Data
Melting point	90.50 °C	363.65 K
CSID	64012	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	233.2679	H bond donors	0	ACD/LogP	2.18
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.17 g/cm³
SMILES	c1ccnc(c1)c2cccc(n2)c3ccccn3
STD InChIKey	DRGAZIDRYFYHIJ-UHFFFAOYAP
Melting Points
91.00	Alfa Aesar
90.00	PHYSPROP

terthienyl C12H8S3^{3, 64}

mp °C	source
Compound Data
Melting point	92.75 °C	365.90 K
CSID	58578	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	248.3869	H bond donors	0	ACD/LogP	5.56
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.32 g/cm³
SMILES	s1cccc1c2sc(cc2)c3sccc3
STD InChIKey	KXSFECAJUBPPFE-UHFFFAOYAI
Melting Points
92.00	Alfa Aesar
93.50	PHYSPROP

tetrabromothiophene C4Br4S^{3, 64}

mp °C	source
Compound Data
Melting point	116.25 °C	389.40 K
CSID	69970	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	399.7238	H bond donors	0	ACD/LogP	4.51
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	2.78 g/cm³
SMILES	Brc1sc(Br)c(Br)c1Br
STD InChIKey	AVPWUAFYDNQGNZ-UHFFFAOYAI
Melting Points
115.00	Alfa Aesar
117.50	PHYSPROP

tetrachloroethylene C2Cl4^{3, 64}

mp °C	source
Compound Data
Melting point	-22.15 °C	251.00 K
CSID	13837281	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	165.8334	H bond donors	0	ACD/LogP	2.95
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.65 g/cm³
SMILES	Cl/C(Cl)=C(/Cl)Cl
STD InChIKey	CYTYCFOTNPOANT-UHFFFAOYAO
Melting Points
-22.00	Alfa Aesar
-22.30	PHYSPROP

tetrachloromethane CCl4^{31, 56, 58, 61, 61, 64, 69, 81}

mp °C	source
Compound Data
Melting point	-22.99 °C	250.16 K
CSID	5730	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	153.8227	H bond donors	0	ACD/LogP	2.86
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.70 g/cm³
SMILES	ClC(Cl)(Cl)Cl
STD InChIKey	VZGDMQKNWNREIO-UHFFFAOYAV
Melting Points
-23.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-23.00	Merck Index
-23.00	NIOSH
-23.00	Oxford University MSDS
-23.00	Oxford University MSDS
-23.00	PHYSPROP
-23.00	Santa Cruz Biotechnology
-22.92	Wikipedia

tetrachlorophthalic anhydride C8Cl4O3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	255.33 °C	528.48 K
CSID	8023	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	285.8958	H bond donors	0	ACD/LogP	3.56
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.90 g/cm³
SMILES	O=C1OC(=O)c2c1c(Cl)c(Cl)c(Cl)c2Cl
STD InChIKey	AUHHYELHRWCWEZ-UHFFFAOYAF
Melting Points
256.00	Alfa Aesar
255.50	Oxford University MSDS
254.50	PHYSPROP

tetrachlorothiophene C4Cl4S^{3, 64}

mp °C	source
Compound Data
Melting point	29.25 °C	302.40 K
CSID	20971	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	221.9198	H bond donors	0	ACD/LogP	4.15
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.75 g/cm³
SMILES	Clc1sc(Cl)c(Cl)c1Cl
STD InChIKey	WZXXZHONLFRKGG-UHFFFAOYAU
Melting Points
28.00	Alfa Aesar
30.50	PHYSPROP

tetracontane C40H82^{3, 64}

mp °C	source
Compound Data
Melting point	81.50 °C	354.65 K
CSID	18983	H bond acceptors	0	Rule of 5 violations	2
Molecular weight	563.0791	H bond donors	0	ACD/LogP	22.01
Phase 25 °C	solid	Rotatable bonds	37	Predicted density	0.82 g/cm³
SMILES	C(CCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
STD InChIKey	KUPLEGDPSCCPJI-UHFFFAOYAV
Melting Points
81.00	Alfa Aesar
82.00	PHYSPROP

tetracosane C24H50^{3, 64}

mp °C	source
Compound Data
Melting point	52.50 °C	325.65 K
CSID	12072	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	338.6538	H bond donors	0	ACD/LogP	13.51
Phase 25 °C	solid	Rotatable bonds	21	Predicted density	0.80 g/cm³
SMILES	C(CCCCCCCCCCCCCCCCCCC)CCCC
STD InChIKey	POOSGDOYLQNASK-UHFFFAOYAT
Melting Points
51.00	Alfa Aesar
54.00	PHYSPROP

tetracyanoethylene C6N4^{3, 64}

mp °C	source
Compound Data
Melting point	198.50 °C	471.65 K
CSID	12114	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	128.091	H bond donors	0	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.36 g/cm³
SMILES	C(#N)C(=C(C#N)C#N)C#N
STD InChIKey	NLDYACGHTUPAQU-UHFFFAOYAN
Melting Points
198.00	Alfa Aesar
199.00	PHYSPROP

tetradecane C14H30^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	5.83 °C	278.97 K
CSID	11883	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	198.388	H bond donors	0	ACD/LogP	8.19
Phase 25 °C	liquid/gas	Rotatable bonds	11	Predicted density	0.76 g/cm³
SMILES	C(CCCCC)CCCCCCCC
STD InChIKey	BGHCVCJVXZWKCC-UHFFFAOYAQ
Melting Points
6.00	Alfa Aesar
6.00	American Petroleum Institute. Research Project 44; Selected ...
5.50	Oxford University MSDS
5.80	PHYSPROP

tetradecyl aldehyde C14H28O^{2, 64}

mp °C	source
Compound Data
Melting point	22.25 °C	295.40 K
CSID	29031	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	212.3715	H bond donors	0	ACD/LogP	6.01
Phase 25 °C	liquid/gas	Rotatable bonds	12	Predicted density	0.83 g/cm³
SMILES	CCCCCCCCCCCCCC=O
STD InChIKey	UHUFTBALEZWWIH-UHFFFAOYAK
Melting Points
24.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
20.50	PHYSPROP

tetraethyl orthosilicate C8H20O4Si^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-84.50 °C	188.65 K
CSID	6270	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	208.3275	H bond donors	0	ACD/LogP	3.81
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	0.94 g/cm³
SMILES	CCO[Si](OCC)(OCC)OCC
STD InChIKey	BOTDANWDWHJENH-UHFFFAOYAS
Melting Points
-85.00	Alfa Aesar
-86.00	Oxford University MSDS
-82.50	PHYSPROP

tetraethylsilane C8H20Si^{3, 64}

mp °C	source
Compound Data
Melting point	-82.25 °C	190.90 K
CSID	11919	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	144.3299	H bond donors	0	ACD/LogP	4.96
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.73 g/cm³
SMILES	CC[Si](CC)(CC)CC
STD InChIKey	VCZQFJFZMMALHB-UHFFFAOYAY
Melting Points
-82.00	Alfa Aesar
-82.50	PHYSPROP

tetrafluoromethane CF4^{61, 64}

mp °C	source
Compound Data
Melting point	-183.80 °C	89.35 K
CSID	6153	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	88.0043	H bond donors	0	ACD/LogP	1.24
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.31 g/cm³
SMILES	FC(F)(F)F
STD InChIKey	TXEYQDLBPFQVAA-UHFFFAOYAJ
Melting Points
-184.00	Oxford University MSDS
-183.60	PHYSPROP

tetrafluoroquinone C6F4O2^{61, 64}

mp °C	source
Compound Data
Melting point	181.50 °C	454.65 K
CSID	61540	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	180.0566	H bond donors	0	ACD/LogP	0.34
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.62 g/cm³
SMILES	FC=1C(=O)C(\F)=C(\F)C(=O)C=1F
STD InChIKey	JKLYZOGJWVAIQS-UHFFFAOYAA
Melting Points
179.00	Oxford University MSDS
184.00	PHYSPROP

tetrafluorosuccinic acid C4H2F4O4^{3, 64}

mp °C	source
Compound Data
Melting point	117.00 °C	390.15 K
CSID	61150	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	190.0499	H bond donors	2	ACD/LogP	3.35
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.80 g/cm³
SMILES	FC(F)(C(=O)O)C(F)(F)C(=O)O
STD InChIKey	YUDUFRYTKFGQCL-UHFFFAOYAJ
Melting Points
115.00	Alfa Aesar
119.00	PHYSPROP

tetrahydrocarbazole C12H13N^{3, 48, 64}

mp °C	source
Compound Data
Melting point	119.00 °C	392.15 K
CSID	13075	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	171.2383	H bond donors	1	ACD/LogP	3.83
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.15 g/cm³
SMILES	c21c(cccc1)nc3c2CCCC3
STD InChIKey	XKLNOVWDVMWTOB-UHFFFAOYAB
Melting Points
119.00	Alfa Aesar
118.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
120.00	PHYSPROP

tetrahydrofuran C4H8O^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-108.11 °C	165.04 K
CSID	7737	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	72.1057	H bond donors	0	ACD/LogP	0.47
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.90 g/cm³
SMILES	C1CCOC1
STD InChIKey	WYURNTSHIVDZCO-UHFFFAOYAI
Melting Points
-108.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-108.00	Alfa Aesar
-108.00	Oxford University MSDS
-108.44	PHYSPROP

tetrahydropyran C5H10O^{3, 32, 64}

mp °C	source
Compound Data
Melting point	-46.33 °C	226.82 K
CSID	8554	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	86.1323	H bond donors	0	ACD/LogP	0.89
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.88 g/cm³
SMILES	O1CCCCC1
STD InChIKey	DHXVGJBLRPWPCS-UHFFFAOYAV
Melting Points
-49.00	Alfa Aesar
-45.00	DrugBank
-45.00	PHYSPROP

tetrahydrothiophene C4H8S^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-96.03 °C	177.12 K
CSID	1095	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	88.1713	H bond donors	0	ACD/LogP	1.34
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.00 g/cm³
SMILES	S1CCCC1
STD InChIKey	RAOIDOHSFRTOEL-UHFFFAOYAY
Melting Points
-96.00	Alfa Aesar
-96.00	Oxford University MSDS
-96.10	PHYSPROP

tetralin C10H12^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	-34.42 °C	238.72 K
CSID	8097	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	132.2023	H bond donors	0	ACD/LogP	3.73
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.97 g/cm³
SMILES	c1ccc2c(c1)CCCC2
STD InChIKey	CXWXQJXEFPUFDZ-UHFFFAOYAG
Melting Points
-35.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
-36.00	Alfa Aesar
-31.00	Oxford University MSDS
-35.70	PHYSPROP

tetralone C10H10O^{3, 64}

mp °C	source
Compound Data
Melting point	7.50 °C	280.65 K
CSID	10273	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	146.1858	H bond donors	0	ACD/LogP	2.61
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.10 g/cm³
SMILES	O=C2c1c(cccc1)CCC2
STD InChIKey	XHLHPRDBBAGVEG-UHFFFAOYAD
Melting Points
7.00	Alfa Aesar
8.00	PHYSPROP

tetramethylethylene C6H12^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-74.53 °C	198.62 K
CSID	10776	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	84.1595	H bond donors	0	ACD/LogP	3.17
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.70 g/cm³
SMILES	CC(=C(C)C)C
STD InChIKey	WGLLSSPDPJPLOR-UHFFFAOYAG
Melting Points
-75.00	Alfa Aesar
-74.00	American Petroleum Institute. Research Project 44; Selected ...
-74.60	PHYSPROP

tetramethylsilane C4H12Si^{3, 64}

mp °C	source
Compound Data
Melting point	-99.50 °C	173.65 K
CSID	6156	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	88.2236	H bond donors	0	ACD/LogP	2.84
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.68 g/cm³
SMILES	C[Si](C)(C)C
STD InChIKey	CZDYPVPMEAXLPK-UHFFFAOYAT
Melting Points
-100.00	Alfa Aesar
-99.00	PHYSPROP

tetramethylurea C5H12N2O^{3, 64}

mp °C	source
Compound Data
Melting point	-1.10 °C	272.05 K
CSID	11930	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	116.1616	H bond donors	0	ACD/LogP	0.19
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.95 g/cm³
SMILES	O=C(N(C)C)N(C)C
STD InChIKey	AVQQQNCBBIEMEU-UHFFFAOYAZ
Melting Points
-1.00	Alfa Aesar
-1.20	PHYSPROP

tetranitromethane CN4O8^{61, 64}

mp °C	source
Compound Data
Melting point	13.90 °C	287.05 K
CSID	13842838	H bond acceptors	12	Rule of 5 violations	2
Molecular weight	196.03	H bond donors	0	ACD/LogP	8.49
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	2.04 g/cm³
SMILES	C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
STD InChIKey	NYTOUQBROMCLBJ-UHFFFAOYAA
Melting Points
14.00	Oxford University MSDS
13.80	PHYSPROP

tetraphenylethene C26H20^{3, 64}

mp °C	source
Compound Data
Melting point	224.50 °C	497.65 K
CSID	62645	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	332.437	H bond donors	0	ACD/LogP	6.15
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.09 g/cm³
SMILES	c1ccc(cc1)C(=C(c2ccccc2)c3ccccc3)c4ccccc4
STD InChIKey	JLZUZNKTTIRERF-UHFFFAOYAF
Melting Points
224.00	Alfa Aesar
225.00	PHYSPROP

tetraphenylmethane C25H20^{3, 64}

mp °C	source
Compound Data
Melting point	282.50 °C	555.65 K
CSID	11917	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	320.4263	H bond donors	0	ACD/LogP	7.31
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.08 g/cm³
SMILES	c1c(cccc1)C(c2ccccc2)(c3ccccc3)c4ccccc4
STD InChIKey	PEQHIRFAKIASBK-UHFFFAOYAS
Melting Points
283.00	Alfa Aesar
282.00	PHYSPROP

tetraphenylsilane C24H20Si^{3, 64}

mp °C	source
Compound Data
Melting point	236.75 °C	509.90 K
CSID	59493	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	336.5011	H bond donors	0	ACD/LogP	8.18
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.10 g/cm³
SMILES	c1c(cccc1)[Si](c2ccccc2)(c3ccccc3)c4ccccc4
STD InChIKey	JLAVCPKULITDHO-UHFFFAOYAV
Melting Points
237.00	Alfa Aesar
236.50	PHYSPROP

tetratetracontane C44H90^{3, 64}

mp °C	source
Compound Data
Melting point	87.75 °C	360.90 K
CSID	21965	H bond acceptors	0	Rule of 5 violations	2
Molecular weight	619.1854	H bond donors	0	ACD/LogP	24.14
Phase 25 °C	solid	Rotatable bonds	41	Predicted density	0.82 g/cm³
SMILES	C(CCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC
STD InChIKey	KMXFZRSJMDYPPG-UHFFFAOYAJ
Melting Points
88.00	Alfa Aesar
87.50	PHYSPROP

tetroxoprim C16H22N4O4^{44, 64}

mp °C	source
Compound Data
Melting point	154.25 °C	427.40 K
CSID	58910	H bond acceptors	8	Rule of 5 violations	0
Molecular weight	334.3703	H bond donors	4	ACD/LogP	0.46
Phase 25 °C	solid	Rotatable bonds	8	Predicted density	1.23 g/cm³
SMILES	n1c(N)c(cnc1N)Cc2cc(OC)c(OCCOC)c(OC)c2
STD InChIKey	WSWJIZXMAUYHOE-UHFFFAOYAT
Melting Points
154.50	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
154.00	PHYSPROP

thenaldine C17H22N2S^{9, 64}

mp °C	source
Compound Data
Melting point	95.50 °C	368.65 K
CSID	25957	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	286.435	H bond donors	0	ACD/LogP	4.28
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.14 g/cm³
SMILES	s1c(ccc1)CN(c2ccccc2)C3CCN(C)CC3
STD InChIKey	KLOHYVOVXOUKQI-UHFFFAOYAU
Melting Points
95.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
96.00	PHYSPROP

theophylline C7H8N4O2^{9, 32, 44, 48, 61, 64, 70}

mp °C	source
Compound Data
Melting point	271.86 °C	545.01 K
CSID	2068	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	180.164	H bond donors	1	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.47 g/cm³
SMILES	Cn1c2c(c(=O)n(c1=O)C)[nH]cn2
STD InChIKey	ZFXYFBGIUFBOJW-UHFFFAOYAT
Melting Points
270.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
272.00	DrugBank
273.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
270.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
273.00	Oxford University MSDS
273.00	PHYSPROP
272.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

theophylline-7-acetic acid C7H2F5NO^{3, 64}

mp °C	source
Compound Data
Melting point	147.50 °C	420.65 K
CSID	62751	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	211.0889	H bond donors	2	ACD/LogP	0.97
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.63 g/cm³
SMILES	Fc1c(c(F)c(F)c(F)c1F)C(=O)N
STD InChIKey	WPWWHXPRJFDTTJ-UHFFFAOYAO
Melting Points
148.00	Alfa Aesar
147.00	PHYSPROP

thexyl alcohol C6H14O^{4, 64}

mp °C	source
Compound Data
Melting point	-12.00 °C	261.15 K
CSID	11180	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	102.1748	H bond donors	1	ACD/LogP	1.45
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.81 g/cm³
SMILES	CC(C)C(C)(C)O
STD InChIKey	IKECULIHBUCAKR-UHFFFAOYAD
Melting Points
-10.00	American Petroleum Institute. Research Project 44; Selected ...
-14.00	PHYSPROP

thiabendazole C10H7N3S^{32, 61, 64}

mp °C	source
Compound Data
Melting point	303.00 °C	576.15 K
CSID	5237	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	201.2477	H bond donors	1	ACD/LogP	2.47
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.41 g/cm³
SMILES	n2c1c(cccc1)nc2c3ncsc3
STD InChIKey	WJCNZQLZVWNLKY-UHFFFAOYAV
Melting Points
300.00	DrugBank
304.50	Oxford University MSDS
304.50	PHYSPROP

thiaxanthone C13H8OS^{3, 48, 61, 64}

mp °C	source
Compound Data
Melting point	210.00 °C	483.15 K
CSID	9873	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	212.267	H bond donors	0	ACD/LogP	3.99
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.31 g/cm³
SMILES	O=C1c3c(Sc2c1cccc2)cccc3
STD InChIKey	YRHRIQCWCFGUEQ-UHFFFAOYAN
Melting Points
212.00	Alfa Aesar
210.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
209.00	Oxford University MSDS
209.00	PHYSPROP

thienone C9H6OS2^{3, 64}

mp °C	source
Compound Data
Melting point	89.50 °C	362.65 K
CSID	62914	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	194.2733	H bond donors	0	ACD/LogP	2.54
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.33 g/cm³
SMILES	O=C(c1sccc1)c2sccc2
STD InChIKey	GUTQMBQKTSGBPQ-UHFFFAOYAO
Melting Points
89.00	Alfa Aesar
90.00	PHYSPROP

thioacetamide C2H5NS^{3, 61, 64}

mp °C	source
Compound Data
Melting point	114.17 °C	387.32 K
CSID	2006126	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	75.1328	H bond donors	2	ACD/LogP	-0.26
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.07 g/cm³
SMILES	S=C(N)C
STD InChIKey	YUKQRDCYNOVPGJ-UHFFFAOYAD
Melting Points
112.00	Alfa Aesar
115.00	Oxford University MSDS
115.50	PHYSPROP

thioacetamide C13H12^{3, 4, 64}

mp °C	source
Compound Data
Melting point	47.83 °C	320.98 K
CSID	12047	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	168.2344	H bond donors	0	ACD/LogP	4.63
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.98 g/cm³
SMILES	Cc1ccc(cc1)c2ccccc2
STD InChIKey	ZZLCFHIKESPLTH-UHFFFAOYAU
Melting Points
46.00	Alfa Aesar
48.00	American Petroleum Institute. Research Project 44; Selected ...
49.50	PHYSPROP

thiobarbituric acid C4H4N2O2S^{61, 64}

mp °C	source
Compound Data
Melting point	234.50 °C	507.65 K
CSID	2005830	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	144.1518	H bond donors	2	ACD/LogP	-0.52
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.57 g/cm³
SMILES	O=C1NC(=S)NC(=O)C1
STD InChIKey	RVBUGGBMJDPOST-UHFFFAOYAX
Melting Points
234.00	Oxford University MSDS
235.00	PHYSPROP

thiodipropionic acid C6H10O4S^{3, 64}

mp °C	source
Compound Data
Melting point	130.00 °C	403.15 K
CSID	7805	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	178.2062	H bond donors	2	ACD/LogP	0.27
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.36 g/cm³
SMILES	O=C(O)CCSCCC(=O)O
STD InChIKey	ODJQKYXPKWQWNK-UHFFFAOYAG
Melting Points
131.00	Alfa Aesar
129.00	PHYSPROP

thiophene C4H4S^{1, 3, 28, 36, 50, 61, 64, 72}

mp °C	source
Compound Data
Melting point	-38.28 °C	234.87 K
CSID	7739	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	84.1396	H bond donors	0	ACD/LogP	1.95
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.07 g/cm³
SMILES	c1ccsc1
STD InChIKey	YTPLMLYBLZKORZ-UHFFFAOYAY
Melting Points
-38.00	Acros
-38.00	Alfa Aesar
-38.21	CRC Handbook of Chemistry and Physics
-38.30	Fawcett FS; Rasmussen HE. Journal of the American Chemical S...
-38.30	Knovel
-38.00	Oxford University MSDS
-39.40	PHYSPROP
-38.00	Sigma-Aldrich

thiophene-2-carboxamide C5H5NOS^{3, 64}

mp °C	source
Compound Data
Melting point	181.50 °C	454.65 K
CSID	20732	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	127.1643	H bond donors	2	ACD/LogP	0.52
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.30 g/cm³
SMILES	O=C(N)c1sccc1
STD InChIKey	DENPQNAWGQXKCU-UHFFFAOYAU
Melting Points
181.00	Alfa Aesar
182.00	PHYSPROP

thiophene-2-carboxylic acid C5H4O2S^{3, 64}

mp °C	source
Compound Data
Melting point	128.75 °C	401.90 K
CSID	10250	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	128.1491	H bond donors	1	ACD/LogP	1.57
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	O=C(O)c1sccc1
STD InChIKey	QERYCTSHXKAMIS-UHFFFAOYAX
Melting Points
128.00	Alfa Aesar
129.50	PHYSPROP

thiophene-3-carboxylic acid C5H4O2S^{3, 64}

mp °C	source
Compound Data
Melting point	138.50 °C	411.65 K
CSID	6652	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	128.1491	H bond donors	1	ACD/LogP	1.48
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.40 g/cm³
SMILES	c1cscc1C(=O)O
STD InChIKey	YNVOMSDITJMNET-UHFFFAOYAE
Melting Points
139.00	Alfa Aesar
138.00	PHYSPROP

thymine C5H6N2O2^{3, 44, 61, 64}

mp °C	source
Compound Data
Melting point	316.38 °C	589.52 K
CSID	1103	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	126.1133	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.23 g/cm³
SMILES	Cc1c[nH]c(=O)[nH]c1=O
STD InChIKey	RWQNBRDOKXIBIV-UHFFFAOYAL
Melting Points
317.00	Alfa Aesar
316.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
316.50	Oxford University MSDS
316.00	PHYSPROP

thymol C10H14O^{3, 61, 64}

mp °C	source
Compound Data
Melting point	50.50 °C	323.65 K
CSID	21105998	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	150.2176	H bond donors	1	ACD/LogP	3.28
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.97 g/cm³
SMILES	CC(C)c1ccc(C)cc1O
STD InChIKey	MGSRCZKZVOBKFT-UHFFFAOYAS
Melting Points
51.00	Alfa Aesar
49.00	Oxford University MSDS
51.50	PHYSPROP

thymolphthalein C28H30O4^{3, 61, 64}

mp °C	source
Compound Data
Melting point	251.67 °C	524.82 K
CSID	29054	H bond acceptors	4	Rule of 5 violations	1
Molecular weight	430.5354	H bond donors	2	ACD/LogP	6.23
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.19 g/cm³
SMILES	O=C1OC(c2ccccc12)(c3cc(c(O)cc3C)C(C)C)c4cc(c(O)cc4C)C(C)C
STD InChIKey	LDKDGDIWEUUXSH-UHFFFAOYAV
Melting Points
252.00	Alfa Aesar
250.00	Oxford University MSDS
253.00	PHYSPROP

tolazamide C14H21N3O3S^{9, 32, 64}

mp °C	source
Compound Data
Melting point	171.00 °C	444.15 K
CSID	5302	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	311.3998	H bond donors	2	ACD/LogP	1.71
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.29 g/cm³
SMILES	O=S(=O)(c1ccc(cc1)C)NC(=O)NN2CCCCCC2
STD InChIKey	OUDSBRTVNLOZBN-UHFFFAOYAL
Melting Points
170.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
171.50	DrugBank
171.50	PHYSPROP

toluene C7H8^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-93.97 °C	179.17 K
CSID	1108	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	92.1384	H bond donors	0	ACD/LogP	2.72
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.87 g/cm³
SMILES	Cc1ccccc1
STD InChIKey	YXFVVABEGXRONW-UHFFFAOYAT
Melting Points
-93.00	Alfa Aesar
-95.00	American Petroleum Institute. Research Project 44; Selected ...
-93.00	Oxford University MSDS
-94.90	PHYSPROP

torsemide C16H20N4O3S^{9, 32}

mp °C	source
Compound Data
Melting point	163.50 °C	436.65 K
CSID	38123	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	348.42	H bond donors	3	ACD/LogP	2.54
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.28 g/cm³
SMILES	O=S(=O)(c2c(Nc1cc(ccc1)C)ccnc2)NC(=O)NC(C)C
STD InChIKey	NGBFQHCMQULJNZ-UHFFFAOYAL
Melting Points
163.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
164.00	DrugBank

tosyl chloride C7H7ClO2S^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	69.25 °C	342.40 K
CSID	7119	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	190.6473	H bond donors	0	ACD/LogP	2.45
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.34 g/cm³
SMILES	O=S(Cl)(=O)c1ccc(cc1)C
STD InChIKey	YYROPELSRYBVMQ-UHFFFAOYAN
Melting Points
69.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
69.00	Alfa Aesar
68.00	Oxford University MSDS
71.00	PHYSPROP

tri(4-tolyl)phosphine C21H21P^{3, 64}

mp °C	source
Compound Data
Melting point	147.00 °C	420.15 K
CSID	13352	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	304.3652	H bond donors	0	ACD/LogP	7.07
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	0.00 g/cm³
SMILES	c3c(P(c1ccc(cc1)C)c2ccc(cc2)C)ccc(c3)C
STD InChIKey	WXAZIUYTQHYBFW-UHFFFAOYAP
Melting Points
145.00	Alfa Aesar
149.00	PHYSPROP

triacontane C30H62^{3, 61, 64}

mp °C	source
Compound Data
Melting point	66.27 °C	339.42 K
CSID	12018	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	422.8133	H bond donors	0	ACD/LogP	16.70
Phase 25 °C	solid	Rotatable bonds	27	Predicted density	0.81 g/cm³
SMILES	C(CCCCCCCCCCCCCCCCCCCCCC)CCCCCCC
STD InChIKey	JXTPJDDICSTXJX-UHFFFAOYAO
Melting Points
67.00	Alfa Aesar
66.00	Oxford University MSDS
65.80	PHYSPROP

tribenzylamine C21H21N^{3, 64}

mp °C	source
Compound Data
Melting point	92.25 °C	365.40 K
CSID	22739	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	287.3981	H bond donors	0	ACD/LogP	5.67
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.07 g/cm³
SMILES	N(Cc1ccccc1)(Cc2ccccc2)Cc3ccccc3
STD InChIKey	MXHTZQSKTCCMFG-UHFFFAOYAF
Melting Points
93.00	Alfa Aesar
91.50	PHYSPROP

tribromoacetic acid C2HBr3O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	131.83 °C	404.98 K
CSID	6175	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	296.7401	H bond donors	1	ACD/LogP	3.33
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	3.10 g/cm³
SMILES	BrC(Br)(Br)C(=O)O
STD InChIKey	QIONYIKHPASLHO-UHFFFAOYAS
Melting Points
132.00	Alfa Aesar
131.50	Oxford University MSDS
132.00	PHYSPROP

tribromofluoromethane CBr3F^{3, 64}

mp °C	source
Compound Data
Melting point	-73.80 °C	199.35 K
CSID	61026	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	270.7211	H bond donors	0	ACD/LogP	3.03
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	3.00 g/cm³
SMILES	BrC(Br)(Br)F
STD InChIKey	IHZAEIHJPNTART-UHFFFAOYAI
Melting Points
-74.00	Alfa Aesar
-73.60	PHYSPROP

tributyl phosphate C12H27O4P^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-79.67 °C	193.48 K
CSID	29090	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	266.3141	H bond donors	0	ACD/LogP	4.26
Phase 25 °C	liquid/gas	Rotatable bonds	12	Predicted density	0.99 g/cm³
SMILES	O=P(OCCCC)(OCCCC)OCCCC
STD InChIKey	STCOOQWBFONSKY-UHFFFAOYAN
Melting Points
-80.00	Alfa Aesar
-80.00	Oxford University MSDS
-79.00	PHYSPROP

tributylphosphine C12H27P^{3, 61}

mp °C	source
Compound Data
Melting point	-62.50 °C	210.65 K
CSID	13231	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	202.3165	H bond donors	0	ACD/LogP	5.60
Phase 25 °C	liquid/gas	Rotatable bonds	9	Predicted density	0.00 g/cm³
SMILES	P(CCCC)(CCCC)CCCC
STD InChIKey	TUQOTMZNTHZOKS-UHFFFAOYAQ
Melting Points
-65.00	Alfa Aesar
-60.00	Oxford University MSDS

tributylphosphine oxide C12H27OP^{3, 64}

mp °C	source
Compound Data
Melting point	65.50 °C	338.65 K
CSID	12586	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	218.3159	H bond donors	0	ACD/LogP	4.14
Phase 25 °C	solid	Rotatable bonds	9	Predicted density	0.87 g/cm³
SMILES	CCCCP(=O)(CCCC)CCCC
STD InChIKey	MNZAKDODWSQONA-UHFFFAOYAW
Melting Points
67.00	Alfa Aesar
64.00	PHYSPROP

trichloroacetic acid C2HCl3O2^{3, 35, 61, 64}

mp °C	source
Compound Data
Melting point	57.00 °C	330.15 K
CSID	10772050	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	163.3871	H bond donors	1	ACD/LogP	1.67
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.81 g/cm³
SMILES	ClC(Cl)(Cl)C(O)=O
STD InChIKey	YNJBWRMUSHSURL-UHFFFAOYAS
Melting Points
56.00	Alfa Aesar
57.50	EPISuite-ChemSpider
57.00	Oxford University MSDS
57.50	PHYSPROP

trichloroacetonitrile C2Cl3N^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-42.67 °C	230.48 K
CSID	13861934	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	144.3871	H bond donors	0	ACD/LogP	2.54
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.62 g/cm³
SMILES	ClC(Cl)(Cl)C#N
STD InChIKey	DRUIESSIVFYOMK-UHFFFAOYAZ
Melting Points
-44.00	Alfa Aesar
-42.00	Oxford University MSDS
-42.00	PHYSPROP

trichloroacrylic acid C3HCl3O2^{3, 64}

mp °C	source
Compound Data
Melting point	74.50 °C	347.65 K
CSID	10289059	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	175.3978	H bond donors	1	ACD/LogP	1.25
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.75 g/cm³
SMILES	Cl/C(Cl)=C(/Cl)C(O)=O
STD InChIKey	WMUBNWIGNSIRDH-UHFFFAOYAR
Melting Points
73.00	Alfa Aesar
76.00	PHYSPROP

trichlorofluoromethane CCl3F^{61, 64}

mp °C	source
Compound Data
Melting point	-110.80 °C	162.35 K
CSID	6149	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	137.3681	H bond donors	0	ACD/LogP	2.56
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.62 g/cm³
SMILES	ClC(Cl)(Cl)F
STD InChIKey	CYRMSUTZVYGINF-UHFFFAOYAT
Melting Points
-110.50	Oxford University MSDS
-111.10	PHYSPROP

triclosan C12H7Cl3O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	56.55 °C	329.70 K
CSID	5363	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	289.5418	H bond donors	1	ACD/LogP	5.17
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.49 g/cm³
SMILES	Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O
STD InChIKey	XEFQLINVKFYRCS-UHFFFAOYAS
Melting Points
57.00	Alfa Aesar
57.00	Oxford University MSDS
55.65	PHYSPROP

triclosan C6H2Cl2O2^{3, 61}

mp °C	source
Compound Data
Melting point	160.75 °C	433.90 K
CSID	11516	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	176.9849	H bond donors	0	ACD/LogP	0.65
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.56 g/cm³
SMILES	O=C\1C(\Cl)=C/C(=O)C(/Cl)=C/1
STD InChIKey	LNXVNZRYYHFMEY-UHFFFAOYAG
Melting Points
160.00	Alfa Aesar
161.50	Oxford University MSDS

tricosane C23H48^{3, 61, 64}

mp °C	source
Compound Data
Melting point	48.53 °C	321.68 K
CSID	12017	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	324.6272	H bond donors	0	ACD/LogP	12.98
Phase 25 °C	solid	Rotatable bonds	20	Predicted density	0.80 g/cm³
SMILES	C(CCCCCCCCCCCCCCCCCCC)CCC
STD InChIKey	FIGVVZUWCLSUEI-UHFFFAOYAW
Melting Points
49.00	Alfa Aesar
49.00	Oxford University MSDS
47.60	PHYSPROP

tridecanal C13H26O^{4, 64}

mp °C	source
Compound Data
Melting point	14.50 °C	287.65 K
CSID	23643	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	198.3449	H bond donors	0	ACD/LogP	5.69
Phase 25 °C	liquid/gas	Rotatable bonds	11	Predicted density	0.82 g/cm³
SMILES	O=CCCCCCCCCCCCC
STD InChIKey	BGEHHAVMRVXCGR-UHFFFAOYAF
Melting Points
15.00	American Petroleum Institute. Research Project 44; Selected ...
14.00	PHYSPROP

tridecane C13H28^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-5.08 °C	268.07 K
CSID	11882	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	184.3614	H bond donors	0	ACD/LogP	7.66
Phase 25 °C	liquid/gas	Rotatable bonds	10	Predicted density	0.76 g/cm³
SMILES	C(CCCCCCCC)CCCC
STD InChIKey	IIYFAKIEWZDVMP-UHFFFAOYAO
Melting Points
-5.00	Alfa Aesar
-5.00	American Petroleum Institute. Research Project 44; Selected ...
-5.00	Oxford University MSDS
-5.30	PHYSPROP

tridecanoic acid C13H26O2^{32, 61, 64}

mp °C	source
Compound Data
Melting point	43.50 °C	316.65 K
CSID	12013	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	214.3443	H bond donors	1	ACD/LogP	5.56
Phase 25 °C	solid	Rotatable bonds	11	Predicted density	0.90 g/cm³
SMILES	O=C(O)CCCCCCCCCCCC
STD InChIKey	SZHOJFHSIKHZHA-UHFFFAOYAT
Melting Points
44.50	DrugBank
41.50	Oxford University MSDS
44.50	PHYSPROP

triethyl borate C6H15BO3^{3, 64}

mp °C	source
Compound Data
Melting point	-84.90 °C	188.25 K
CSID	8659	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	145.9925	H bond donors	0	ACD/LogP	3.04
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.86 g/cm³
SMILES	O(B(OCC)OCC)CC
STD InChIKey	AJSTXXYNEIHPMD-UHFFFAOYAB
Melting Points
-85.00	Alfa Aesar
-84.80	PHYSPROP

triethyl methanetricarboxylate C10H16O6^{3, 64}

mp °C	source
Compound Data
Melting point	28.50 °C	301.65 K
CSID	72680	H bond acceptors	6	Rule of 5 violations	0
Molecular weight	232.2304	H bond donors	0	ACD/LogP	1.09
Phase 25 °C	solid	Rotatable bonds	9	Predicted density	1.14 g/cm³
SMILES	O=C(OCC)C(C(=O)OCC)C(=O)OCC
STD InChIKey	AGZPNUZBDCYTBB-UHFFFAOYAQ
Melting Points
28.00	Alfa Aesar
29.00	PHYSPROP

triethyl phosphate C6H15O4P^{61, 64}

mp °C	source
Compound Data
Melting point	-56.20 °C	216.95 K
CSID	6287	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	182.1547	H bond donors	0	ACD/LogP	1.08
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	1.07 g/cm³
SMILES	O=P(OCC)(OCC)OCC
STD InChIKey	DQWPFSLDHJDLRL-UHFFFAOYAA
Melting Points
-56.00	Oxford University MSDS
-56.40	PHYSPROP

triethylamine C6H15N^{3, 3, 28, 31, 45, 61, 64, 81, 84}

mp °C	source
Compound Data
Melting point	-114.90 °C	158.25 K
CSID	8158	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	101.19	H bond donors	0	ACD/LogP	1.65
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.75 g/cm³
SMILES	CCN(CC)CC
STD InChIKey	ZMANZCXQSJIPKH-UHFFFAOYAU
Melting Points
-115.00	Alfa Aesar
-115.00	Alfa Aesar
-114.70	CRC Handbook of Chemistry and Physics
-115.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-115.00	INCHEM
-115.00	Oxford University MSDS
-114.70	PHYSPROP
-114.70	Wikipedia
-115.00	Wolfram Alpha

triethylene glycol C6H14O4^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-6.00 °C	267.15 K
CSID	13835895	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	150.173	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	liquid/gas	Rotatable bonds	9	Predicted density	1.11 g/cm³
SMILES	OCCOCCOCCO
STD InChIKey	ZIBGPFATKBEMQZ-UHFFFAOYAS
Melting Points
-7.00	Alfa Aesar
-4.00	Oxford University MSDS
-7.00	PHYSPROP

trifluoroacetic acid C2HF3O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-15.07 °C	258.08 K
CSID	10239201	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	114.0233	H bond donors	1	ACD/LogP	1.35
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.57 g/cm³
SMILES	C(=O)(C(F)(F)F)O
STD InChIKey	DTQVDTLACAAQTR-UHFFFAOYAP
Melting Points
-15.00	Alfa Aesar
-15.00	Oxford University MSDS
-15.20	PHYSPROP

trifluoroacetic anhydride C4F6O3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-64.33 °C	208.82 K
CSID	21106178	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	210.0314	H bond donors	0	ACD/LogP	2.56
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.64 g/cm³
SMILES	FC(F)(F)C(=O)OC(=O)C(F)(F)F
STD InChIKey	QAEDZJGFFMLHHQ-UHFFFAOYAX
Melting Points
-65.00	Alfa Aesar
-63.00	Oxford University MSDS
-65.00	PHYSPROP

trifluoromethylbenzene C7H5F3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	-28.37 °C	244.78 K
CSID	7090	H bond acceptors	0	Rule of 5 violations	0
Molecular weight	146.1098	H bond donors	0	ACD/LogP	2.89
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	1.19 g/cm³
SMILES	c1ccc(cc1)C(F)(F)F
STD InChIKey	GETTZEONDQJALK-UHFFFAOYAQ
Melting Points
-29.00	Alfa Aesar
-27.00	Oxford University MSDS
-29.10	PHYSPROP

trimethoprim C14H18N4O3^{32, 35, 44, 61, 64}

mp °C	source
Compound Data
Melting point	200.88 °C	474.03 K
CSID	5376	H bond acceptors	7	Rule of 5 violations	0
Molecular weight	290.3177	H bond donors	4	ACD/LogP	0.59
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.25 g/cm³
SMILES	COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N
STD InChIKey	IEDVJHCEMCRBQM-UHFFFAOYAV
Melting Points
201.00	DrugBank
201.00	EPISuite-ChemSpider
200.40	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
201.00	Oxford University MSDS
201.00	PHYSPROP

trimethyl borate C3H9BO3^{3, 61, 64, 64}

mp °C	source
Compound Data
Melting point	-32.82 °C	240.32 K
CSID	8157	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	103.9128	H bond donors	0	ACD/LogP	1.45
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.87 g/cm³
SMILES	O(B(OC)OC)C
STD InChIKey	WRECIMRULFAWHA-UHFFFAOYAY
Melting Points
-34.00	Alfa Aesar
-34.00	Oxford University MSDS
-29.30	PHYSPROP
-34.00	PHYSPROP

trimethylacetylacetonitrile C7H11NO^{3, 64}

mp °C	source
Compound Data
Melting point	69.50 °C	342.65 K
CSID	97904	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	125.1683	H bond donors	0	ACD/LogP	0.55
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	0.93 g/cm³
SMILES	N#CCC(=O)C(C)(C)C
STD InChIKey	MXZMACXOMZKYHJ-UHFFFAOYAF
Melting Points
68.00	Alfa Aesar
71.00	PHYSPROP

trimethylamine C3H9N^{61, 64}

mp °C	source
Compound Data
Melting point	-117.04 °C	156.11 K
CSID	1114	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	59.1103	H bond donors	0	ACD/LogP	0.06
Phase 25 °C	liquid/gas	Rotatable bonds	0	Predicted density	0.69 g/cm³
SMILES	N(C)(C)C
STD InChIKey	GETQZCLCWQTVFV-UHFFFAOYAA
Melting Points
-117.00	Oxford University MSDS
-117.08	PHYSPROP

trioctylphosphine oxide C24H51OP^{3, 61}

mp °C	source
Compound Data
Melting point	53.50 °C	326.65 K
CSID	59020	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	386.6349	H bond donors	0	ACD/LogP	10.25
Phase 25 °C	solid	Rotatable bonds	21	Predicted density	0.86 g/cm³
SMILES	CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC
STD InChIKey	ZMBHCYHQLYEYDV-UHFFFAOYAY
Melting Points
55.00	Alfa Aesar
52.00	Oxford University MSDS

triphenyl phosphate C18H15O4P^{3, 61, 64}

mp °C	source
Compound Data
Melting point	50.33 °C	323.48 K
CSID	7988	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	326.2831	H bond donors	0	ACD/LogP	4.10
Phase 25 °C	solid	Rotatable bonds	6	Predicted density	1.26 g/cm³
SMILES	O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3
STD InChIKey	XZZNDPSIHUTMOC-UHFFFAOYAB
Melting Points
50.00	Alfa Aesar
50.50	Oxford University MSDS
50.50	PHYSPROP

triphenyl phosphite C18H15O3P^{3, 61, 64}

mp °C	source
Compound Data
Melting point	23.67 °C	296.82 K
CSID	7259	H bond acceptors	3	Rule of 5 violations	1
Molecular weight	310.2837	H bond donors	0	ACD/LogP	7.43
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.00 g/cm³
SMILES	O(P(Oc1ccccc1)Oc2ccccc2)c3ccccc3
STD InChIKey	HVLLSGMXQDNUAL-UHFFFAOYAF
Melting Points
23.00	Alfa Aesar
23.00	Oxford University MSDS
25.00	PHYSPROP

triphenylene C18H12^{3, 44, 48, 64, 70}

mp °C	source
Compound Data
Melting point	198.60 °C	471.75 K
CSID	8816	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	228.2879	H bond donors	0	ACD/LogP	5.73
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.19 g/cm³
SMILES	c1ccc2c(c1)c3ccccc3c4c2cccc4
STD InChIKey	SLGBZMMZGDRARJ-UHFFFAOYAN
Melting Points
197.00	Alfa Aesar
199.00	Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why ar...
199.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
199.00	PHYSPROP
199.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

triphenylmethane C19H16^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	93.75 °C	366.90 K
CSID	10169	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	244.3303	H bond donors	0	ACD/LogP	5.69
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.05 g/cm³
SMILES	c1c(cccc1)C(c2ccccc2)c3ccccc3
STD InChIKey	AAAQKTZKLRYKHR-UHFFFAOYAF
Melting Points
94.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
93.00	Alfa Aesar
94.00	Oxford University MSDS
94.00	PHYSPROP

triphenylmethanol C19H16O^{2, 3, 61, 64}

mp °C	source
Compound Data
Melting point	163.30 °C	436.45 K
CSID	6215	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	260.3297	H bond donors	1	ACD/LogP	4.59
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.13 g/cm³
SMILES	OC(c1ccccc1)(c2ccccc2)c3ccccc3
STD InChIKey	LZTRCELOJRDYMQ-UHFFFAOYAJ
Melting Points
163.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
163.00	Alfa Aesar
163.00	Oxford University MSDS
164.20	PHYSPROP

triphenylphosphine C18H15P^{3, 61, 64}

mp °C	source
Compound Data
Melting point	80.17 °C	353.32 K
CSID	11283	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	262.2855	H bond donors	0	ACD/LogP	5.69
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	0.00 g/cm³
SMILES	c3c(P(c1ccccc1)c2ccccc2)cccc3
STD InChIKey	RIOQSEWOXXDEQQ-UHFFFAOYAH
Melting Points
80.00	Alfa Aesar
80.50	Oxford University MSDS
80.00	PHYSPROP

triphenylphosphine oxide C18H15OP^{3, 64}

mp °C	source
Compound Data
Melting point	156.25 °C	429.40 K
CSID	12549	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	278.2849	H bond donors	0	ACD/LogP	2.87
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.17 g/cm³
SMILES	O=P(c1ccccc1)(c2ccccc2)c3ccccc3
STD InChIKey	FIQMHBFVRAXMOP-UHFFFAOYAB
Melting Points
156.00	Alfa Aesar
156.50	PHYSPROP

triphenylsilane C18H16Si^{3, 64}

mp °C	source
Compound Data
Melting point	42.70 °C	315.85 K
CSID	63117	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	260.4051	H bond donors	0	ACD/LogP	7.01
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	0.00 g/cm³
SMILES	c1c(cccc1)[SiH](c2ccccc2)c3ccccc3
STD InChIKey	AKQNYQDSIDKVJZ-UHFFFAOYAL
Melting Points
43.00	Alfa Aesar
42.40	PHYSPROP

triphenylsilanol C18H16OSi^{3, 64}

mp °C	source
Compound Data
Melting point	153.40 °C	426.55 K
CSID	63119	H bond acceptors	1	Rule of 5 violations	1
Molecular weight	276.4045	H bond donors	1	ACD/LogP	6.29
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.13 g/cm³
SMILES	O[Si](c1ccccc1)(c2ccccc2)c3ccccc3
STD InChIKey	NLSXASIDNWDYMI-UHFFFAOYAP
Melting Points
152.00	Alfa Aesar
154.80	PHYSPROP

triphosgene C3Cl6O3^{3, 64}

mp °C	source
Compound Data
Melting point	81.50 °C	354.65 K
CSID	85216	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	296.7483	H bond donors	0	ACD/LogP	4.02
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.90 g/cm³
SMILES	ClC(Cl)(Cl)OC(=O)OC(Cl)(Cl)Cl
STD InChIKey	UCPYLLCMEDAXFR-UHFFFAOYAA
Melting Points
84.00	Alfa Aesar
79.00	PHYSPROP

tripropylamine C9H21N^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-93.50 °C	179.65 K
CSID	7334	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	143.2697	H bond donors	0	ACD/LogP	3.25
Phase 25 °C	liquid/gas	Rotatable bonds	6	Predicted density	0.78 g/cm³
SMILES	N(CCC)(CCC)CCC
STD InChIKey	YFTHZRPMJXBUME-UHFFFAOYAE
Melting Points
-93.00	Alfa Aesar
-94.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-93.50	Oxford University MSDS
-93.50	PHYSPROP

tritylthiol C19H16S^{3, 64}

mp °C	source
Compound Data
Melting point	105.50 °C	378.65 K
CSID	69703	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	276.3953	H bond donors	0	ACD/LogP	6.83
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.12 g/cm³
SMILES	SC(c1ccccc1)(c2ccccc2)c3ccccc3
STD InChIKey	JQZIKLPHXXBMCA-UHFFFAOYAZ
Melting Points
106.00	Alfa Aesar
105.00	PHYSPROP

tropolone C7H6O2^{3, 64}

mp °C	source
Compound Data
Melting point	51.90 °C	325.05 K
CSID	10333	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	122.1213	H bond donors	1	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.28 g/cm³
SMILES	c1ccc(c(=O)cc1)O
STD InChIKey	MDYOLVRUBBJPFM-UHFFFAOYAW
Melting Points
53.00	Alfa Aesar
50.80	PHYSPROP

tryptamine C10H12N2^{3, 64}

mp °C	source
Compound Data
Melting point	116.00 °C	389.15 K
CSID	1118	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	160.2157	H bond donors	3	ACD/LogP	1.54
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.16 g/cm³
SMILES	c1ccc2c(c1)c(c[nH]2)CCN
STD InChIKey	APJYDQYYACXCRM-UHFFFAOYAU
Melting Points
114.00	Alfa Aesar
118.00	PHYSPROP

tryptophol C10H11NO^{3, 64}

mp °C	source
Compound Data
Melting point	58.50 °C	331.65 K
CSID	10235	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	161.2004	H bond donors	2	ACD/LogP	1.64
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.22 g/cm³
SMILES	c1ccc2c(c1)c(c[nH]2)CCO
STD InChIKey	MBBOMCVGYCRMEA-UHFFFAOYAB
Melting Points
58.00	Alfa Aesar
59.00	PHYSPROP

tyramine C8H11NO^{9, 48, 64}

mp °C	source
Compound Data
Melting point	164.17 °C	437.32 K
CSID	5408	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	137.179	H bond donors	3	ACD/LogP	0.72
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.10 g/cm³
SMILES	Oc1ccc(cc1)CCN
STD InChIKey	DZGWFCGJZKJUFP-UHFFFAOYAB
Melting Points
164.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
164.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
164.50	PHYSPROP

tyrosol C8H10O2^{3, 64}

mp °C	source
Compound Data
Melting point	90.50 °C	363.65 K
CSID	9964	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	138.1638	H bond donors	2	ACD/LogP	0.62
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.17 g/cm³
SMILES	Oc1ccc(cc1)CCO
STD InChIKey	YCCILVSKPBXVIP-UHFFFAOYAG
Melting Points
91.00	Alfa Aesar
90.00	PHYSPROP

ubiquinone q0 C9H10O4^{3, 61, 64}

mp °C	source
Compound Data
Melting point	59.00 °C	332.15 K
CSID	62289	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	182.1733	H bond donors	0	ACD/LogP	0.12
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.19 g/cm³
SMILES	O=C1/C=C(\C(=O)C(\OC)=C1\OC)C
STD InChIKey	UIXPTCZPFCVOQF-UHFFFAOYAX
Melting Points
59.00	Alfa Aesar
58.50	Oxford University MSDS
59.50	PHYSPROP

undecanal C11H22O^{3, 4, 64}

mp °C	source
Compound Data
Melting point	-2.00 °C	271.15 K
CSID	7894	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	170.2918	H bond donors	0	ACD/LogP	4.63
Phase 25 °C	liquid/gas	Rotatable bonds	9	Predicted density	0.82 g/cm³
SMILES	O=CCCCCCCCCCC
STD InChIKey	KMPQYAYAQWNLME-UHFFFAOYAE
Melting Points
-2.00	Alfa Aesar
0.00	American Petroleum Institute. Research Project 44; Selected ...
-4.00	PHYSPROP

undecane C11H24^{3, 4, 61, 64}

mp °C	source
Compound Data
Melting point	-25.90 °C	247.25 K
CSID	13619	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	156.3083	H bond donors	0	ACD/LogP	6.60
Phase 25 °C	liquid/gas	Rotatable bonds	8	Predicted density	0.74 g/cm³
SMILES	C(CCCCCCCC)CC
STD InChIKey	RSJKGSCJYJTIGS-UHFFFAOYAC
Melting Points
-26.00	Alfa Aesar
-26.00	American Petroleum Institute. Research Project 44; Selected ...
-26.00	Oxford University MSDS
-25.60	PHYSPROP

undecanoic acid C11H22O2^{3, 35, 61, 64}

mp °C	source
Compound Data
Melting point	28.42 °C	301.57 K
CSID	7888	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	186.2912	H bond donors	1	ACD/LogP	4.50
Phase 25 °C	solid	Rotatable bonds	9	Predicted density	0.91 g/cm³
SMILES	O=C(O)CCCCCCCCCC
STD InChIKey	ZDPHROOEEOARMN-UHFFFAOYAS
Melting Points
28.00	Alfa Aesar
28.60	EPISuite-ChemSpider
28.50	Oxford University MSDS
28.60	PHYSPROP

unizole C5H7N3O2^{3, 64, 70}

mp °C	source
Compound Data
Melting point	138.50 °C	411.65 K
CSID	2980	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	141.128	H bond donors	0	ACD/LogP	0.31
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.36 g/cm³
SMILES	O=[N+]([O-])c1cnc(n1C)C
STD InChIKey	IBXPYPUJPLLOIN-UHFFFAOYAK
Melting Points
137.00	Alfa Aesar
138.50	PHYSPROP
140.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

urapidil C20H29N5O3^{9, 48, 64}

mp °C	source
Compound Data
Melting point	156.33 °C	429.48 K
CSID	5437	H bond acceptors	8	Rule of 5 violations	0
Molecular weight	387.476	H bond donors	1	ACD/LogP	2.28
Phase 25 °C	solid	Rotatable bonds	7	Predicted density	1.26 g/cm³
SMILES	O=C1\C=C(/N(C(=O)N1C)C)NCCCN3CCN(c2ccccc2OC)CC3
STD InChIKey	ICMGLRUYEQNHPF-UHFFFAOYAN
Melting Points
156.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
156.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
157.00	PHYSPROP

urea CH4N2O^{3, 35, 61, 64}

mp °C	source
Compound Data
Melting point	133.85 °C	407.00 K
CSID	1143	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	60.0553	H bond donors	4	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.21 g/cm³
SMILES	C(=O)(N)N
STD InChIKey	XSQUKJJJFZCRTK-UHFFFAOYAF
Melting Points
134.00	Alfa Aesar
132.70	EPISuite-ChemSpider
136.00	Oxford University MSDS
132.70	PHYSPROP

urethane C3H7NO2^{3, 32, 61, 64}

mp °C	source
Compound Data
Melting point	48.75 °C	321.90 K
CSID	5439	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	89.0932	H bond donors	2	ACD/LogP	-0.15
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.04 g/cm³
SMILES	O=C(OCC)N
STD InChIKey	JOYRKODLDBILNP-UHFFFAOYAY
Melting Points
49.00	Alfa Aesar
49.00	DrugBank
48.00	Oxford University MSDS
49.00	PHYSPROP

urox C9H11ClN2O^{3, 64, 70}

mp °C	source
Compound Data
Melting point	171.83 °C	444.98 K
CSID	8470	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	198.6494	H bond donors	1	ACD/LogP	1.89
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.25 g/cm³
SMILES	Clc1ccc(NC(=O)N(C)C)cc1
STD InChIKey	BMLIZLVNXIYGCK-UHFFFAOYAS
Melting Points
173.00	Alfa Aesar
170.50	PHYSPROP
172.00	Sepassi K; Yalkowsky SH. AAPS PharmSciTech 7(1) E1-E8 (2006)

valeraldehyde C5H10O^{3, 4, 32, 61, 64}

mp °C	source
Compound Data
Melting point	-91.50 °C	181.65 K
CSID	7772	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	86.1323	H bond donors	0	ACD/LogP	1.44
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.79 g/cm³
SMILES	O=CCCCC
STD InChIKey	HGBOYTHUEUWSSQ-UHFFFAOYAJ
Melting Points
-92.00	Alfa Aesar
-91.00	American Petroleum Institute. Research Project 44; Selected ...
-91.50	DrugBank
-91.50	Oxford University MSDS
-91.50	PHYSPROP

valeramide C5H11NO^{3, 64}

mp °C	source
Compound Data
Melting point	104.50 °C	377.65 K
CSID	11795	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	101.1469	H bond donors	2	ACD/LogP	0.36
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	0.90 g/cm³
SMILES	O=C(N)CCCC
STD InChIKey	IPWFJLQDVFKJDU-UHFFFAOYAM
Melting Points
103.00	Alfa Aesar
106.00	PHYSPROP

valeric acid C5H10O2^{3, 4, 30, 32, 35, 54, 64}

mp °C	source
Compound Data
Melting point	-33.94 °C	239.21 K
CSID	7701	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	102.1317	H bond donors	1	ACD/LogP	1.31
Phase 25 °C	liquid/gas	Rotatable bonds	3	Predicted density	0.97 g/cm³
SMILES	O=C(O)CCCC
STD InChIKey	NQPDZGIKBAWPEJ-UHFFFAOYAU
Melting Points
-34.00	Alfa Aesar
-34.00	American Petroleum Institute. Research Project 44; Selected ...
-33.95	DellaGatta G; Jozwiak M; Ferloni P. Journal of Chemical Ther...
-34.00	DrugBank
-34.00	EPISuite-ChemSpider
-33.66	McDougall LA; Kilpatrick JE. Journal of Chemical Physics 42(...
-34.00	PHYSPROP

valeronitrile C5H9N^{3, 31, 61, 64}

mp °C	source
Compound Data
Melting point	-96.05 °C	177.10 K
CSID	7770	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	83.1317	H bond donors	0	ACD/LogP	1.15
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	0.80 g/cm³
SMILES	N#CCCCC
STD InChIKey	RFFFKMOABOFIDF-UHFFFAOYAP
Melting Points
-96.00	Alfa Aesar
-96.00	Dreisbach R. R. Physical Properties of Chemical Compounds; V...
-96.00	Oxford University MSDS
-96.20	PHYSPROP

valerophenone C11H14O^{3, 64}

mp °C	source
Compound Data
Melting point	-9.20 °C	263.95 K
CSID	59482	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	162.2283	H bond donors	0	ACD/LogP	3.26
Phase 25 °C	liquid/gas	Rotatable bonds	4	Predicted density	0.95 g/cm³
SMILES	O=C(c1ccccc1)CCCC
STD InChIKey	XKGLSKVNOSHTAD-UHFFFAOYAK
Melting Points
-9.00	Alfa Aesar
-9.40	PHYSPROP

vanillic acid C8H8O4^{3, 61, 64}

mp °C	source
Compound Data
Melting point	212.33 °C	485.48 K
CSID	8155	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	168.1467	H bond donors	2	ACD/LogP	1.30
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.35 g/cm³
SMILES	COc1cc(ccc1O)C(=O)O
STD InChIKey	WKOLLVMJNQIZCI-UHFFFAOYAH
Melting Points
214.00	Alfa Aesar
211.50	Oxford University MSDS
211.50	PHYSPROP

vanillin C8H8O3^{3, 35, 61, 64}

mp °C	source
Compound Data
Melting point	81.75 °C	354.90 K
CSID	13860434	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	152.1473	H bond donors	1	ACD/LogP	1.19
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.23 g/cm³
SMILES	Oc1ccc(cc1OC)C=O
STD InChIKey	MWOOGOJBHIARFG-UHFFFAOYAS
Melting Points
82.00	Alfa Aesar
81.50	EPISuite-ChemSpider
82.00	Oxford University MSDS
81.50	PHYSPROP

vanillyl alcohol C8H10O3^{3, 61, 64}

mp °C	source
Compound Data
Melting point	114.33 °C	387.48 K
CSID	56139	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	154.1632	H bond donors	2	ACD/LogP	0.00
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.23 g/cm³
SMILES	Oc1ccc(cc1OC)CO
STD InChIKey	ZENOXNGFMSCLLL-UHFFFAOYAV
Melting Points
114.00	Alfa Aesar
114.00	Oxford University MSDS
115.00	PHYSPROP

vaumigan C15H18^{3, 64}

mp °C	source
Compound Data
Melting point	31.75 °C	304.90 K
CSID	3395	H bond acceptors	0	Rule of 5 violations	1
Molecular weight	198.3034	H bond donors	0	ACD/LogP	5.71
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	0.96 g/cm³
SMILES	CC(C)c2cc1c(ccc1C)c(C)cc2
STD InChIKey	FWKQNCXZGNBPFD-UHFFFAOYAG
Melting Points
32.00	Alfa Aesar
31.50	PHYSPROP

veratraldehyde C9H10O3^{2, 3, 35, 64}

mp °C	source
Compound Data
Melting point	43.50 °C	316.65 K
CSID	21106008	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	166.1739	H bond donors	0	ACD/LogP	1.61
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.11 g/cm³
SMILES	COc1cc(ccc1OC)C=O
STD InChIKey	WJUFSDZVCOTFON-UHFFFAOYAT
Melting Points
44.00	Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine C...
44.00	Alfa Aesar
43.00	EPISuite-ChemSpider
43.00	PHYSPROP

vinylacetic acid C4H6O2^{3, 64}

mp °C	source
Compound Data
Melting point	-37.00 °C	236.15 K
CSID	30349	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	86.0892	H bond donors	1	ACD/LogP	0.54
Phase 25 °C	liquid/gas	Rotatable bonds	2	Predicted density	1.02 g/cm³
SMILES	O=C(O)C\C=C
STD InChIKey	PVEOYINWKBTPIZ-UHFFFAOYAG
Melting Points
-39.00	Alfa Aesar
-35.00	PHYSPROP

xanthene C13H10O^{28, 35, 61, 64, 72}

mp °C	source
Compound Data
Melting point	100.80 °C	373.95 K
CSID	6840	H bond acceptors	1	Rule of 5 violations	0
Molecular weight	182.2179	H bond donors	0	ACD/LogP	3.46
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.16 g/cm³
SMILES	c1ccc2c(c1)Cc3ccccc3O2
STD InChIKey	GJCOSYZMQJWQCA-UHFFFAOYAO
Melting Points
100.50	CRC Handbook of Chemistry and Physics
100.50	EPISuite-ChemSpider
101.00	Oxford University MSDS
100.50	PHYSPROP
101.50	Sigma-Aldrich

xanthone C13H8O2^{3, 61}

mp °C	source
Compound Data
Melting point	175.50 °C	448.65 K
CSID	6753	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	196.2014	H bond donors	0	ACD/LogP	3.39
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.28 g/cm³
SMILES	O=C1c3c(Oc2c1cccc2)cccc3
STD InChIKey	JNELGWHKGNBSMD-UHFFFAOYAA
Melting Points
176.00	Alfa Aesar
175.00	Oxford University MSDS

xanthydrol C13H10O2^{3, 61, 64}

mp °C	source
Compound Data
Melting point	124.83 °C	397.98 K
CSID	65693	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	198.2173	H bond donors	1	ACD/LogP	2.27
Phase 25 °C	solid	Rotatable bonds	1	Predicted density	1.29 g/cm³
SMILES	OC2c3c(Oc1c2cccc1)cccc3
STD InChIKey	JFRMYMMIJXLMBB-UHFFFAOYAD
Melting Points
124.00	Alfa Aesar
123.00	Oxford University MSDS
127.50	PHYSPROP

xenalipin C14H9F3O2^{3, 64}

mp °C	source
Compound Data
Melting point	169.50 °C	442.65 K
CSID	49895	H bond acceptors	2	Rule of 5 violations	0
Molecular weight	266.2153	H bond donors	1	ACD/LogP	3.97
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.33 g/cm³
SMILES	FC(F)(F)c1ccc(cc1)c2ccccc2C(=O)O
STD InChIKey	IQOMYCGTGFGDFN-UHFFFAOYAA
Melting Points
169.00	Alfa Aesar
170.00	PHYSPROP

xylometazoline C16H24N2^{9, 64}

mp °C	source
Compound Data
Melting point	131.50 °C	404.65 K
CSID	5507	H bond acceptors	2	Rule of 5 violations	1
Molecular weight	244.3752	H bond donors	1	ACD/LogP	5.26
Phase 25 °C	solid	Rotatable bonds	3	Predicted density	1.00 g/cm³
SMILES	N\1=C(\NCC/1)Cc2c(cc(cc2C)C(C)(C)C)C
STD InChIKey	HUCJFAOMUPXHDK-UHFFFAOYAS
Melting Points
131.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
132.00	PHYSPROP

zafirlukast C31H33N3O6S^{9, 32}

mp °C	source
Compound Data
Melting point	138.50 °C	411.65 K
CSID	5515	H bond acceptors	9	Rule of 5 violations	2
Molecular weight	575.6752	H bond donors	2	ACD/LogP	6.15
Phase 25 °C	solid	Rotatable bonds	8	Predicted density	1.32 g/cm³
SMILES	O=S(=O)(c1ccccc1C)NC(=O)c2ccc(c(OC)c2)Cc4c3cc(ccc3n(c4)C)NC(=O)OC5CCCC5
STD InChIKey	YEEZWCHGZNKEEK-UHFFFAOYAR
Melting Points
138.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
139.00	DrugBank

zingerone C11H14O3^{3, 64}

mp °C	source
Compound Data
Melting point	40.75 °C	313.90 K
CSID	28952	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	194.2271	H bond donors	1	ACD/LogP	0.64
Phase 25 °C	solid	Rotatable bonds	5	Predicted density	1.11 g/cm³
SMILES	O=C(C)CCc1cc(OC)c(O)cc1
STD InChIKey	OJYLAHXKWMRDGS-UHFFFAOYAN
Melting Points
41.00	Alfa Aesar
40.50	PHYSPROP

zolimidine C14H12N2O2S^{9, 64}

mp °C	source
Compound Data
Melting point	242.50 °C	515.65 K
CSID	13985	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	272.3223	H bond donors	0	ACD/LogP	2.13
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.31 g/cm³
SMILES	O=S(=O)(c3ccc(c1nc2ccccn2c1)cc3)C
STD InChIKey	VSLIUWLPFRVCDL-UHFFFAOYAK
Melting Points
242.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
243.00	PHYSPROP

zomepirac C15H14ClNO3^{9, 32, 48, 64}

mp °C	source
Compound Data
Melting point	178.25 °C	451.40 K
CSID	5531	H bond acceptors	4	Rule of 5 violations	0
Molecular weight	291.7296	H bond donors	1	ACD/LogP	2.64
Phase 25 °C	solid	Rotatable bonds	4	Predicted density	1.28 g/cm³
SMILES	O=C(c1c(cc(n1C)CC(=O)O)C)c2ccc(Cl)cc2
STD InChIKey	ZXVNMYWKKDOREA-UHFFFAOYAX
Melting Points
178.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
178.50	DrugBank
178.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
178.50	PHYSPROP

zonisamide C8H8N2O3S^{32, 64}

mp °C	source
Compound Data
Melting point	161.75 °C	434.90 K
CSID	5532	H bond acceptors	5	Rule of 5 violations	0
Molecular weight	212.2257	H bond donors	2	ACD/LogP	-0.10
Phase 25 °C	solid	Rotatable bonds	2	Predicted density	1.51 g/cm³
SMILES	O=S(=O)(N)Cc2noc1ccccc12
STD InChIKey	UBQNRHZMVUUOMG-UHFFFAOYAZ
Melting Points
162.00	DrugBank
161.50	PHYSPROP

zoxazolamine C7H5ClN2O^{9, 48, 64}

mp °C	source
Compound Data
Melting point	184.17 °C	457.32 K
CSID	5878	H bond acceptors	3	Rule of 5 violations	0
Molecular weight	168.5804	H bond donors	2	ACD/LogP	2.46
Phase 25 °C	solid	Rotatable bonds	0	Predicted density	1.48 g/cm³
SMILES	Clc1cc2nc(oc2cc1)N
STD InChIKey	YGCODSQDUUUKIV-UHFFFAOYAA
Melting Points
184.00	Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Mo...
184.00	Karthikeyan M.; Glen R.C.; Bender A. General melting point p...
184.50	PHYSPROP

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