4-Chloro-2-(trifluoromethyl)benzonitrile

C₈H₃ClF₃NCAS 320-41-2205.56 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 swallowed14.3% of notifiers
H302 Harmful if swallowed85.7% of notifiers
H311 Toxic in contact with skin14.3% of notifiers
H312 Harmful 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 inhaled85.7% of notifiers
H335 May cause respiratory irritation28.6% 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

320-41-2

SMILES

C1=CC(=C(C=C1Cl)C(F)(F)F)C#N

InChIKey

GRNQHTXPUDZMGB-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 4-Chloro-2-(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

2,4-Bis(trifluoromethyl)benzonitrile177952-38-464 % similar 4-Fluoro-2-trifluoromethylbenzonitrile194853-86-662 % similar 4-Hydroxy-2-(trifluoromethyl)benzonitrile320-42-362 % similar 4-Iodo-2-(trifluoromethyl)benzonitrile101066-87-960 % similar 4-Bromo-2-(trifluoromethyl)benzonitrile191165-13-660 % similar 4-Cyano-3-(trifluoromethyl)aniline654-70-660 % similar 2-(Trifluoromethyl)benzonitrile447-60-956 % similar 4-Chloro-2-methylbenzonitrile50712-68-056 % 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 2-Chloro-5-(trifluoromethyl)benzonitrile328-87-0

Elsewhere

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