3-Fluoro-4-(trifluoromethyl)benzonitrile

C₈H₃F₄NCAS 231953-38-1189.11 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

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled11.1% of notifiers
H301 Toxic if swallowed33.3% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H311 Toxic in contact with skin33.3% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled33.3% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation77.8% of notifiers

Aggregated from 9 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

231953-38-1

SMILES

C1=CC(=C(C=C1C#N)F)C(F)(F)F

InChIKey

CFPNGJCBTZAVDN-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 3-Fluoro-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

4-Fluoro-3-(trifluoromethyl)benzonitrile67515-59-774 % similar 3-Chloro-4-(trifluoromethyl)benzonitrile1092460-79-162 % similar 3,4-Difluorobenzonitrile64248-62-060 % similar 4-Hydroxy-3-(trifluoromethyl)benzonitrile124811-71-857 % similar 4-Bromo-3-(trifluoromethyl)benzonitrile1735-53-157 % similar 4-Chloro-3-(trifluoromethyl)benzonitrile1735-54-257 % similar 4-Methyl-3-(trifluoromethyl)benzonitrile261952-06-157 % similar 2-Amino-5-cyanobenzotrifluoride327-74-257 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Fluoro-6-(trifluoromethyl)benzonitrile133116-83-3 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 5-Fluoro-2-(trifluoromethyl)benzonitrile240800-45-7 3-Cyano-4-fluorobenzotrifluoride4088-84-0

Elsewhere

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