2,4,5-Trifluorobenzonitrile

C₇H₂F₃NCAS 98349-22-5157.10 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

H301 Toxic if swallowed33.3% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H311 Toxic in contact with skin22.2% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H330 Fatal if inhaled11.1% of notifiers
H331 Toxic if inhaled11.1% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

98349-22-5

SMILES

N#Cc1cc(F)c(F)cc1F

InChIKey

DLKNOGQOOZFICZ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

Benzonitrile, 2,4,5-trifluoro-

Work with 2,4,5-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

2,5-Difluoro-4-methylbenzonitrile1003708-66-465 % similar 4-Amino-2,5-difluorobenzonitrile112279-61-565 % similar 4-Bromo-2,5-difluorobenzonitrile133541-45-465 % similar 4-Chloro-2,5-difluorobenzonitrile135748-35-565 % similar 5-Chloro-2,4-difluorobenzonitrile146780-26-965 % similar 2-Chloro-4,5-difluorobenzonitrile135748-34-462 % similar 2,3,4,5-Tetrafluorobenzonitrile16582-93-758 % similar 2-Fluoro-1,4-benzenedicarbonitrile1897-53-656 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,4,5-Trifluorobenzonitrile134227-45-5 2,3,6-Trifluorobenzonitrile136514-17-5 2,3,4-Trifluorobenzonitrile143879-80-5 2,3,5-Trifluorobenzonitrile241154-09-6 2,4,6-Trifluorobenzonitrile96606-37-0

Elsewhere

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