3,4,5-Trifluorobenzonitrile

C₇H₂F₃NCAS 134227-45-5157.10 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₇H₂F₃N
Molar mass: 157.10 g/mol
Exact mass: 157.0139 Da
logP: 1.98Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H228 Flammable solid83.7% of notifiers
H302 Harmful if swallowed12.2% of notifiers
H312 Harmful in contact with skin12.2% of notifiers
H315 Causes skin irritation14.3% of notifiers
H319 Causes serious eye irritation14.3% of notifiers
H332 Harmful if inhaled12.2% of notifiers
H335 May cause respiratory irritation10.2% of notifiers

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P240, P241, 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, P370+P378, P403+P233, P405, P501

Identifiers

CAS number

134227-45-5

SMILES

N#Cc1cc(F)c(F)c(F)c1

InChIKey

XFKYJMGXZXJYBS-UHFFFAOYSA-N

InChI

InChI=1S/C7H2F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H

Weigh it out

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

Names and synonyms

1 names

Benzonitrile, 3,4,5-trifluoro-

Work with 3,4,5-Trifluorobenzonitrile

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

2,3,5,6-Tetrafluorobenzonitrile5216-17-163 % similar 3,5-Difluoro-4-hydroxy-benzonitrile2967-54-662 % similar 3,4-Difluorobenzonitrile64248-62-058 % similar 2,3,4,5-Tetrafluorobenzonitrile16582-93-756 % similar 5-Ethynyl-1,2,3-trifluorobenzene158816-55-854 % similar 2-Fluoro-1,4-benzenedicarbonitrile1897-53-654 % similar 3,5-Dicyanofluorobenzene453565-55-452 % similar 3,5-Difluorobenzonitrile64248-63-152 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3,6-Trifluorobenzonitrile136514-17-5 2,3,4-Trifluorobenzonitrile143879-80-5 2,3,5-Trifluorobenzonitrile241154-09-6 2,4,6-Trifluorobenzonitrile96606-37-0 2,4,5-Trifluorobenzonitrile98349-22-5

Elsewhere

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