chempirical

3,4-Difluorobenzeneacetonitrile

C8H5F2NCAS 658-99-1153.13 g/mol

Open in Covalent MOL file
NFF
Aryl halideNitrile

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 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

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

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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-Fluoro-3-(trifluoromethyl)benzeneacetonitrile220239-65-664 % similar 1,4-Benzenediacetonitrile622-75-356 % similar 4-Fluorobenzeneacetonitrile459-22-355 % similar 3-Fluorobenzeneacetonitrile501-00-855 % similar 1,3-Benzenediacetonitrile626-22-254 % similar 2-Naphthaleneacetonitrile7498-57-952 % similar 2,3,6-Trifluorobenzeneacetonitrile114152-21-550 % similar 3,4-Dichlorobenzeneacetonitrile3218-49-350 % 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-Difluorobenzeneacetonitrile145689-34-5 5,6-Difluoro-1H-indole169674-01-5 4,5-Difluoro-1H-indole247564-63-2 2,6-Difluorobenzeneacetonitrile654-01-3 2,4-Difluorophenylacetonitrile656-35-9 2,5-Difluorobenzeneacetonitrile69584-87-8

Elsewhere

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