2-Fluoro-6-(trifluoromethyl)benzonitrile

C₈H₃F₄NCAS 133116-83-3189.11 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Nitrile

Properties

Molecular formula: C₈H₃F₄N
Molar mass: 189.11 g/mol
Exact mass: 189.0202 Da
logP: 2.72Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed95.7% of notifiers
H312 Harmful in contact with skin95.7% of notifiers
H315 Causes skin irritation97.9% of notifiers
H319 Causes serious eye irritation97.9% of notifiers
H332 Harmful if inhaled95.7% of notifiers
H335 May cause respiratory irritation93.6% of notifiers

Aggregated from 47 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

133116-83-3

SMILES

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

InChIKey

OGQYJDHTHFAPRN-UHFFFAOYSA-N

InChI

InChI=1S/C8H3F4N/c9-7-3-1-2-6(5(7)4-13)8(10,11)12/h1-3H

Weigh it out

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

Work with 2-Fluoro-6-(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

2,6-Bis(trifluoromethyl)benzonitrile25753-25-775 % similar 2,6-Difluorobenzonitrile1897-52-564 % similar 2,3-Difluoro-6-(trifluoromethyl)benzonitrile186517-05-562 % similar 2-Fluorobenzotrifluoride392-85-859 % similar 3-Fluoro-1,2-benzenedicarbonitrile65610-13-156 % similar 2-Chloro-6-fluorobenzonitrile668-45-155 % similar 2-Bromo-6-fluorobenzonitrile79544-27-755 % similar 2-Fluoro-6-(trifluoromethyl)phenylacetonitrile179946-34-054 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Fluoro-4-(trifluoromethyl)benzonitrile146070-34-0 2-Fluoro-3-(trifluoromethyl)benzonitrile146070-35-1 3-Fluoro-5-(trifluoromethyl)benzonitrile149793-69-1 4,5,6,7-Tetrafluoroindole16264-67-8 4-Fluoro-2-trifluoromethylbenzonitrile194853-86-6 3-Fluoro-4-(trifluoromethyl)benzonitrile231953-38-1 5-Fluoro-2-(trifluoromethyl)benzonitrile240800-45-7 3-Cyano-4-fluorobenzotrifluoride4088-84-0

Elsewhere

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