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Merck
CN

36911

α,α,α-Trichlorotoluene

analytical standard

Synonym(s):

(Trichloromethyl)benzene, Benzotrichloride

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About This Item

Linear Formula:
C6H5CCl3
CAS Number:
98-07-7
Molecular Weight:
195.47
EC Number:
202-634-5
UNSPSC Code:
41116107
PubChem Substance ID:
329755535
Beilstein/REAXYS Number:
508152
MDL number:
MFCD00000786

Key Documents

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InChI key

XEMRAKSQROQPBR-UHFFFAOYSA-N

InChI

1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H

SMILES string

ClC(Cl)(Cl)c1ccccc1

grade

analytical standard

vapor density

6.77 (vs air)

vapor pressure

0.2 mmHg ( 20 °C)

autoignition temp.

411 °F

shelf life

limited shelf life, expiry date on the label

technique(s)

HPLC: suitable, gas chromatography (GC): suitable

refractive index

n20/D 1.557 (lit.)

bp

219-223 °C/760 mmHg (lit.), 90-91 °C/15 mmHg (lit.)

mp

−7.5-−7 °C (lit.)

density

1.38 g/mL at 25 °C (lit.)

application(s)

environmental

format

neat

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Application

Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.

signalword

Danger

Hazard Classifications

Acute Tox. 3 Inhalation - Acute Tox. 4 Oral - Carc. 1B - Eye Dam. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3

target_organs

Respiratory system

Storage Class

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

wgk

WGK 3

flash_point_f

228.2 °F - closed cup

flash_point_c

109 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Regulatory Information

危险化学品
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O Wong
American journal of industrial medicine, 14(4), 417-431 (1988-01-01)
The cohort of this historical prospective mortality study consisted of 697 male employees at a chlorination plant. A majority of the cohort was potentially exposed to benzotrichloride, benzyl chloride, benzoyl chloride, and other related chemicals. The mortality experience of the
Benzotrichloride.
Report on carcinogens : carcinogen profiles, 11, III31-III32 (2004-01-01)
Benzotrichloride.
IARC monographs on the evaluation of the carcinogenic risk of chemicals to humans, 29, 73-82 (1982-05-01)
Tamar Kohn et al.
Environmental science & technology, 40(13), 4253-4260 (2006-07-22)
Cross-correlations of rate constants between a system of interest and a better-defined one have become popular as a tool in studying transformations of organic pollutants. A slope of unity (if the correlation is conducted on a log-log basis) in such
M Govindarajan et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 94, 53-64 (2012-04-21)
FT-IR and FT-Raman spectra of α,α,α-trichlorotoluene have been recorded and analyzed. The geometry, fundamental vibrational frequencies are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) B3LYP/6-311++G(d,p) method and a
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