3-Chloro-2,6-difluorobenzeneacetonitrile

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

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

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Names and synonyms

2 names

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

Work with 3-Chloro-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

2,3,6-Trifluorobenzeneacetonitrile114152-21-571 % similar 2-Chloro-6-fluorobenzeneacetonitrile75279-55-965 % similar 2,6-Difluorobenzeneacetonitrile654-01-359 % similar 2-(Bromomethyl)-4-chloro-1,3-difluorobenzene261762-47-457 % similar 2,6-Dichlorobenzeneacetonitrile3215-64-352 % similar 2,3-Difluorobenzeneacetonitrile145689-34-549 % similar 1,3-Dichloro-2,4-difluorobenzene36556-37-347 % similar 2,3,4,5,6-Pentafluorobenzeneacetonitrile653-30-547 % similar

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

Elsewhere

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