3-Chloro-2,6-difluorophenylacetonitrile

C₈H₄ClF₂NCAS 261762-55-4187.57 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₈H₄ClF₂N
Molar mass: 187.57 g/mol
Exact mass: 187.0000 Da
logP: 2.68Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H332 Harmful if inhaled100% of notifiers

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

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

261762-55-4

SMILES

N#CCc1c(F)ccc(Cl)c1F

InChIKey

NGGMFXRCXFGDMP-UHFFFAOYSA-N

InChI

InChI=1S/C8H4ClF2N/c9-6-1-2-7(10)5(3-4-12)8(6)11/h1-2H,3H2

Weigh it out

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

Names and synonyms

3 names

3-Chloro-2,6-difluorobenzeneacetonitrile
Benzeneacetonitrile, 3-chloro-2,6-difluoro-
2-(3-Chloro-2,6-difluorophenyl)acetonitrile

Work with 3-Chloro-2,6-difluorophenylacetonitrile

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

2,3,6-Trifluorobenzeneacetonitrile114152-21-571 % similar 2-Chloro-6-fluorobenzeneacetonitrile75279-55-965 % similar 2,6-Difluorobenzeneacetonitrile654-01-359 % similar 3-Chloro-2,6-difluorobenzylamine261762-46-357 % similar 2-(Bromomethyl)-4-chloro-1,3-difluorobenzene261762-47-457 % similar 2-(3-Chloro-2-fluorophenyl)acetonitrile261762-98-556 % similar (4-Chloro-3-fluoro-phenyl)-acetonitrile251570-03-354 % similar 3-Chloro-2,6-difluorobenzonitrile86225-73-253 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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