2-Bromo-4-(trifluoromethyl)benzonitrile

C₈H₃BrF₃NCAS 35764-15-9250.02 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Nitrile

Properties

Molecular formula: C₈H₃BrF₃N
Molar mass: 250.02 g/mol
Exact mass: 248.9401 Da
logP: 3.34Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

35764-15-9

SMILES

N#Cc1ccc(C(F)(F)F)cc1Br

InChIKey

YQDJZASWOJHHGY-UHFFFAOYSA-N

InChI

InChI=1S/C8H3BrF3N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H

Weigh it out

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

Names and synonyms

1 names

Benzonitrile, 2-bromo-4-(trifluoromethyl)-

Work with 2-Bromo-4-(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 2-Fluoro-4-(trifluoromethyl)benzonitrile146070-34-062 % similar 2-Amino-4-(trifluoromethyl)benzonitrile1483-54-160 % similar 2-Chloro-4-(trifluoromethyl)benzonitrile1813-33-860 % similar 2,5-Bis(trifluoromethyl)benzonitrile51012-27-259 % similar 3-Cyano-4-fluorobenzotrifluoride4088-84-057 % similar 2-Bromo-4-fluorobenzonitrile36282-26-556 % similar 2-Chloro-5-(trifluoromethyl)benzonitrile328-87-056 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromo-2-(trifluoromethyl)benzonitrile1208076-28-1 2-Bromo-5-(trifluoromethyl)benzonitrile1483-55-2 4-Bromo-3-(trifluoromethyl)benzonitrile1735-53-1 4-Bromo-2-(trifluoromethyl)benzonitrile191165-13-6

Elsewhere

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