2,5-Difluorobenzeneacetonitrile

C₈H₅F₂NCAS 69584-87-8153.13 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
logP: 2.03Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed95.7% of notifiers
H312 Harmful in contact with skin95.7% of notifiers
H315 Causes skin irritation95.7% of notifiers
H319 Causes serious eye irritation95.7% of notifiers
H332 Harmful if inhaled95.7% 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

69584-87-8

SMILES

N#CCc1cc(F)ccc1F

InChIKey

UIMMFRUOZOWROM-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

4 names

Benzeneacetonitrile, 2,5-difluoro-
(2,5-Difluorophenyl)acetonitrile
2,5-Difluorobenzyl cyanide
2-(2,5-Difluorophenyl)acetonitrile

Work with 2,5-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

2,4-Difluorophenylacetonitrile656-35-973 % similar 5-Fluoro-2-(trifluoromethyl)phenylacetonitrile242812-09-562 % similar 2,4,5-Trifluorophenylacetonitrile220141-74-260 % similar 2-Fluoro-5-(trifluoromethyl)phenylacetonitrile220227-59-860 % similar 2-Fluorobenzeneacetonitrile326-62-560 % similar 4-Fluoro-2-(trifluoromethyl)phenylacetonitrile80141-94-256 % similar 2,3,4-Trifluorophenylacetonitrile243666-13-955 % similar 2,4,6-Trifluorophenylacetonitrile220227-80-553 % 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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