chempirical

4-Fluorobenzeneacetonitrile

C8H6FNCAS 459-22-3135.14 g/mol

Open in Covalent MOL file
NF
Aryl halideNitrile

Properties

Molecular formula
C8H6FN
Molar mass
135.14 g/mol
Exact mass
135.0484 Da
Density
1.139 g/mL (at 20 °C)
Boiling point
122–123 °C (at 21 Torr)
logP
1.89Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
459-22-3
SMILES
N#CCc1ccc(F)cc1
InChIKey
JHQBLYITVCBGTO-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2

Weigh it out

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

Names and synonyms

10 names
  • Benzeneacetonitrile, 4-fluoro-
  • Acetonitrile, (p-fluorophenyl)-
  • (p-Fluorophenyl)acetonitrile
  • p-Fluorobenzyl cyanide
  • 4-Fluorobenzyl cyanide
  • 4-Fluorophenylacetonitrile
  • p-Fluorobenzeneacetonitrile
  • p-Fluorobenzyl nitrile
  • NSC 60739
  • 2-(4-Fluorophenyl)acetonitrile

Work with 4-Fluorobenzeneacetonitrile

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

1,4-Benzenediacetonitrile622-75-371 % similar 3,5-Difluorophenylacetonitrile122376-76-562 % similar 4-Benzylphenylacetonitrile101096-72-456 % similar (4-Chlorophenyl)acetonitrile140-53-456 % similar 4-Hydroxybenzyl cyanide14191-95-856 % similar (4-Bromophenyl)acetonitrile16532-79-956 % similar 4-Methylphenylacetonitrile2947-61-756 % similar 4-Aminobenzeneacetonitrile3544-25-056 % similar

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

Same formula

4-Fluoro-2-methylbenzonitrile147754-12-9 4-Fluoro-3-methylbenzonitrile185147-08-4 2-Fluorobenzeneacetonitrile326-62-5 7-Fluoro-1H-indole387-44-0 5-Fluoroindole399-52-0 3-Fluorobenzeneacetonitrile501-00-8

Elsewhere

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