4-Chloro-3-(trifluoromethyl)benzonitrile

C₈H₃ClF₃NCAS 1735-54-2205.56 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Nitrile

Properties

Molecular formula: C₈H₃ClF₃N
Molar mass: 205.56 g/mol
Exact mass: 204.9906 Da
logP: 3.23Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed28.6% of notifiers
H302 Harmful if swallowed71.4% of notifiers
H311 Toxic in contact with skin85.7% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H332 Harmful if inhaled71.4% of notifiers
H335 May cause respiratory irritation14.3% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1735-54-2

SMILES

N#Cc1ccc(Cl)c(C(F)(F)F)c1

InChIKey

VBPYHJRQZZCFCW-UHFFFAOYSA-N

InChI

InChI=1S/C8H3ClF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H

Weigh it out

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

Names and synonyms

6 names

Benzonitrile, 4-chloro-3-(trifluoromethyl)-
m-Tolunitrile, 4-chloro-α,α,α-trifluoro-
3-(Trifluoromethyl)-4-chlorobenzonitrile
2-Chloro-5-cyanobenzotrifluoride
4-Chloro-α,α,α-trifluoro-m-tolunitrile
4-Chloro-3-trifluoromethylbenzonitrile

Work with 4-Chloro-3-(trifluoromethyl)benzonitrile

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

4-Fluoro-3-(trifluoromethyl)benzonitrile67515-59-762 % similar 4-Hydroxy-3-(trifluoromethyl)benzonitrile124811-71-860 % similar 4-Bromo-3-(trifluoromethyl)benzonitrile1735-53-160 % similar 4-Methyl-3-(trifluoromethyl)benzonitrile261952-06-160 % similar 2-Amino-5-cyanobenzotrifluoride327-74-260 % similar 3,4-Dichlorobenzonitrile6574-99-858 % similar 3-Fluoro-4-(trifluoromethyl)benzonitrile231953-38-157 % similar 4-Chloro-3-fluorobenzonitrile110888-15-856 % similar

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

Same formula

3-Chloro-4-(trifluoromethyl)benzonitrile1092460-79-1 2-Chloro-4-(trifluoromethyl)benzonitrile1813-33-8 4-Chloro-2-(trifluoromethyl)benzonitrile320-41-2 2-Chloro-5-(trifluoromethyl)benzonitrile328-87-0

Elsewhere

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