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147893

Sigma-Aldrich

α,α,α-Trichlorotoluene

98%

Synonym(s):

(Trichloromethyl)benzene, Benzotrichloride

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About This Item

Linear Formula:
C6H5CCl3
CAS Number:
98-07-7
Molecular Weight:
195.47
Beilstein:
508152
EC Number:
202-634-5
MDL number:
MFCD00000786
UNSPSC Code:
12352100
PubChem Substance ID:
24848863
NACRES:
NA.22

vapor density

6.77 (vs air)

Quality Level

100

vapor pressure

0.2 mmHg ( 20 °C)

Assay

98%

form

liquid

autoignition temp.

411 °F

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.)

solubility

alcohol: soluble
benzene: soluble
diethyl ether: soluble
organic solvents: soluble
water: insoluble

density

1.38 g/mL at 25 °C (lit.)

SMILES string

ClC(Cl)(Cl)c1ccccc1

InChI

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

InChI key

XEMRAKSQROQPBR-UHFFFAOYSA-N

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General description

FT-IR and FT-Raman spectra of α,α,α-trichlorotoluene has been studied.

Application

α,α,α-Trichlorotoluene was used in determination of chlorinated toluenes in effluents of wastewater treatment plants and textile industries by closed loop stripping analysis.

Signal Word

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 Code

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

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Isabel Martí et al.
Journal of chromatography. A, 1077(1), 68-73 (2005-07-02)
A study of the occurrence of chlorinated toluenes in Llobregat river (NE Spain) has been carried out. These compounds are currently being used in local textile industries as dye carriers and have replaced the common trichlorobenzene mixtures. Closed loop stripping
Benzotrichloride.
Report on carcinogens : carcinogen profiles, 12, 66-67 (2011-08-19)
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)
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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