2-Chloro-5-(trifluoromethyl)benzonitrile

C₈H₃ClF₃NCAS 328-87-0205.56 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
Melting point: 38.5–39.5 °C
Boiling point: 210–212 °C
logP: 3.23Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed16.7% of notifiers
H311 Toxic in contact with skin10.4% of notifiers
H315 Causes skin irritation95.8% of notifiers
H319 Causes serious eye irritation95.8% of notifiers
H332 Harmful if inhaled10.4% of notifiers
H335 May cause respiratory irritation85.4% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, 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

328-87-0

SMILES

N#Cc1cc(C(F)(F)F)ccc1Cl

InChIKey

LCISFYAQKHOWBP-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

7 names

Benzonitrile, 2-chloro-5-(trifluoromethyl)-
m-Tolunitrile, 6-chloro-α,α,α-trifluoro-
1-Chloro-2-cyano-4-(trifluoromethyl)benzene
6-Chloro-α,α,α-trifluoro-m-tolunitrile
5-Trifluoromethyl-2-chlorobenzonitrile
4-Chloro-3-cyanobenzotrifluoride
NSC 88338

Work with 2-Chloro-5-(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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,5-Bis(trifluoromethyl)benzonitrile51012-27-264 % similar 3-Cyano-4-fluorobenzotrifluoride4088-84-062 % similar 2-Bromo-5-(trifluoromethyl)benzonitrile1483-55-260 % similar 2-Chloro-5-(trifluoromethyl)benzeneacetonitrile22902-88-159 % similar 2,4-Bis(trifluoromethyl)benzonitrile177952-38-459 % similar 3,4-Dichlorobenzotrifluoride328-84-758 % similar 2-Fluoro-4-(trifluoromethyl)benzonitrile146070-34-057 % similar 2,6-Dichloro-4-(trifluoromethyl)benzonitrile157021-61-956 % similar

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

Same formula

3-Chloro-4-(trifluoromethyl)benzonitrile1092460-79-1 4-Chloro-3-(trifluoromethyl)benzonitrile1735-54-2 2-Chloro-4-(trifluoromethyl)benzonitrile1813-33-8 4-Chloro-2-(trifluoromethyl)benzonitrile320-41-2

Elsewhere

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