2,5-Difluorobenzonitrile

C₇H₃F₂NCAS 64248-64-2139.10 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₇H₃F₂N
Molar mass: 139.10 g/mol
Exact mass: 139.0234 Da
Boiling point: 87–92 °C (at 30 Torr)
logP: 1.84Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed93.6% of notifiers
H312 Harmful in contact with skin93.6% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled93.6% 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

64248-64-2

SMILES

N#Cc1cc(F)ccc1F

InChIKey

OJTMHIMQUQOLJV-UHFFFAOYSA-N

InChI

InChI=1S/C7H3F2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H

Weigh it out

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

Names and synonyms

1 names

Benzonitrile, 2,5-difluoro-

Work with 2,5-Difluorobenzonitrile

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-1,2-benzenedicarbonitrile65610-14-269 % similar 5-Bromo-2-fluorobenzonitrile179897-89-360 % similar 2-Fluoro-5-iodobenzonitrile351003-36-660 % similar 5-Amino-2-fluorobenzonitrile53312-81-560 % similar 5-Chloro-2-fluorobenzonitrile57381-34-760 % similar 2-Bromo-5-fluorobenzonitrile57381-39-260 % similar 2-Chloro-5-fluorobenzonitrile57381-56-360 % similar 2-Amino-5-fluorobenzonitrile61272-77-360 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,6-Difluorobenzonitrile1897-52-5 2,3-Difluorobenzonitrile21524-39-0 2,4-Difluorobenzonitrile3939-09-1 3,4-Difluorobenzonitrile64248-62-0 3,5-Difluorobenzonitrile64248-63-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook