2,6-Difluorobenzeneacetonitrile

C₈H₅F₂NCAS 654-01-3153.13 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

H226 Flammable liquid and vapor90% of notifiers
H302 Harmful if swallowed96% of notifiers
H312 Harmful in contact with skin96% of notifiers
H315 Causes skin irritation96% of notifiers
H319 Causes serious eye irritation96% of notifiers
H332 Harmful if inhaled96% of notifiers
H335 May cause respiratory irritation94% of notifiers

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

654-01-3

SMILES

N#CCc1c(F)cccc1F

InChIKey

GVAYBGQTAADLJS-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

5 names

Benzeneacetonitrile, 2,6-difluoro-
Acetonitrile, (2,6-difluorophenyl)-
2,6-Difluorobenzyl cyanide
(2,6-Difluorophenyl)acetonitrile
2-(2,6-Difluorophenyl)acetonitrile

Work with 2,6-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-Chloro-6-fluorobenzeneacetonitrile75279-55-975 % similar 2-Fluoro-6-(trifluoromethyl)phenylacetonitrile179946-34-068 % similar 2,3,6-Trifluorobenzeneacetonitrile114152-21-564 % similar 2-Fluorobenzeneacetonitrile326-62-563 % similar 2,4,6-Trifluorophenylacetonitrile220227-80-561 % similar 3-Chloro-2,6-difluorophenylacetonitrile261762-55-459 % similar 2,6-Dichlorobenzeneacetonitrile3215-64-354 % similar 4-[(2-Chloro-6-fluorophenyl)methoxy]benzeneacetonitrile175135-35-050 % 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 2,4-Difluorophenylacetonitrile656-35-9

Elsewhere

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