Benzotrichloride

C₇H₅Cl₃CAS 98-07-7195.47 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₅Cl₃
Molar mass: 195.47 g/mol
Exact mass: 193.9457 Da
Density: 1.3756 g/mL (at 20 °C)
Melting point: −5 °C
Boiling point: 105 °C (at 25 Torr)
logP: 3.51Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowedAcute toxicity, oral
H315 Causes skin irritationSkin corrosion/irritation
H318 Causes serious eye damageSerious eye damage/eye irritation
H331 Toxic if inhaledAcute toxicity, inhalation
H335 May cause respiratory irritationSpecific target organ toxicity, single exposure; Respiratory tract irritation
H350 May cause cancerCarcinogenicity

Harmonised EU classification (CLP Annex VI, index 602-038-00-9), via PubChem.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

98-07-7

SMILES

ClC(Cl)(Cl)c1ccccc1

InChIKey

XEMRAKSQROQPBR-UHFFFAOYSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

15 names · show all

Benzene, (trichloromethyl)-
Toluene, α,α,α-trichloro-
(Trichloromethyl)benzene
Benzenyl trichloride
Benzylidyne chloride
Phenylchloroform
Toluene trichloride
α,α,α-Trichlorotoluene
ω,ω,ω-Trichlorotoluene
Benzenyl chloride
Benzyl trichloride
Phenyltrichloromethane
1-(Trichloromethyl)benzene
Trichlorophenylmethane
NSC 14663

Work with Benzotrichloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Bis(trichloromethyl)benzene68-36-069 % similar 1,3-Bis(trichloromethyl)benzene881-99-263 % similar Diphenyldichloromethane2051-90-358 % similar Triphenylmethyl chloride76-83-558 % similar 4-Chlorobenzotrichloride5216-25-152 % similar 1-Fluoro-3-(trichloromethyl)benzene401-77-450 % similar 1-Fluoro-4-(trichloromethyl)benzene402-42-650 % similar Tetraphenylmethane630-76-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3,4-Dichlorobenzyl chloride102-47-6 2,6-Dichlorobenzyl chloride2014-83-7 2,3,6-Trichlorotoluene2077-46-5 2,5-Dichlorobenzyl chloride2745-49-5 2,3-Dichlorobenzyl chloride3290-01-5 1,3-Dichloro-5-(chloromethyl)benzene3290-06-0 2,4,5-Trichlorotoluene6639-30-1 2,4-Dichlorobenzyl chloride94-99-5

Elsewhere

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