3,4-Difluorobenzeneacetonitrile

C₈H₅F₂NCAS 658-99-1153.13 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₈H₅F₂N
Molar mass: 153.13 g/mol
Exact mass: 153.0390 Da
Boiling point: 110–120 °C (at 13 Torr)
logP: 2.03Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed97.8% of notifiers
H312 Harmful in contact with skin97.8% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.8% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 46 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

658-99-1

SMILES

N#CCc1ccc(F)c(F)c1

InChIKey

GNPYERUNJMDEFQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H5F2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2

Weigh it out

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

Names and synonyms

5 names

Benzeneacetonitrile, 3,4-difluoro-
Acetonitrile, (3,4-difluorophenyl)-
(3,4-Difluorophenyl)acetonitrile
3,4-Difluorobenzyl cyanide
2-(3,4-Difluorophenyl)acetonitrile

Work with 3,4-Difluorobenzeneacetonitrile

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-Chloro-3-fluoro-phenyl)-acetonitrile251570-03-368 % similar 3-Fluoro-4-bromoobenzyl cyanide499983-13-068 % similar 2-(3-Bromo-4-fluorophenyl)acetonitrile501420-63-968 % similar 3-Fluoro-4-methoxyphenylacetonitrile404-90-067 % similar 4-Fluoro-3-(trifluoromethyl)benzeneacetonitrile220239-65-664 % similar 3,4,5-Trifluorophenylacetonitrile220228-03-562 % similar 1,4-Benzenediacetonitrile622-75-356 % similar 4-Fluorobenzeneacetonitrile459-22-355 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,5-Difluoro-4-methylbenzonitrile1003708-66-4 3,5-Difluorophenylacetonitrile122376-76-5 2,3-Difluorophenylacetonitrile145689-34-5 5,6-Difluoro-1H-indole169674-01-5 4,6-Difluoroindole199526-97-1 4,5-Difluoro-1H-indole247564-63-2 5,7-Difluoro-1H-indole301856-25-7 2,6-Difluorobenzeneacetonitrile654-01-3

Elsewhere

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