240443

Sigma-Aldrich

1,2,4-Trichlorobenzene

≥99%

Empirical Formula (Hill Notation):
C6H3Cl3
CAS Number:
Molecular Weight:
181.45
Beilstein/REAXYS Number:
956819
MDL number:

vapor density

>6 (vs air)

vapor pressure

1 mmHg ( 40 °C)

assay

≥99%

autoignition temp.

1060 °F

expl. lim.

6.6 %, 150 °F

refractive index

n20/D 1.571 (lit.)

bp

214 °C (lit.)

mp

16 °C (lit.)

density

1.454 g/mL at 25 °C (lit.)

SMILES string

Clc1ccc(Cl)c(Cl)c1

InChI

1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

InChI key

PBKONEOXTCPAFI-UHFFFAOYSA-N

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Certificate of Analysis

Certificate of Origin

A A Toropov et al.
European journal of medicinal chemistry, 43(4), 714-740 (2007-07-17)
Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the...

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