chempirical

3-Fluorobenzeneacetonitrile

C8H6FNCAS 501-00-8135.14 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
Boiling point
124–126 °C (at 10 Torr)
logP
1.89Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
501-00-8
SMILES
N#CCc1cccc(F)c1
InChIKey
DEJPYROXSVVWIE-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2

Weigh it out

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

Names and synonyms

9 names
  • Benzeneacetonitrile, 3-fluoro-
  • Acetonitrile, (m-fluorophenyl)-
  • 3-Fluorobenzyl cyanide
  • (m-Fluorophenyl)acetonitrile
  • (3-Fluorophenyl)acetonitrile
  • m-Fluorobenzyl cyanide
  • m-Fluorobenzyl nitrile
  • NSC 88318
  • 2-(3-Fluorophenyl)acetonitrile

Work with 3-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

1,3-Benzenediacetonitrile626-22-272 % similar 3,5-Difluorophenylacetonitrile122376-76-567 % similar 3-Chlorobenzeneacetonitrile1529-41-560 % similar 3-Iodophenylacetonitrile130723-54-558 % similar (3-Methylphenyl)acetonitrile2947-60-658 % similar (3-Bromophenyl)acetonitrile31938-07-558 % similar [3-(Trifluoromethyl)phenyl]acetonitrile2338-76-358 % similar 3,4-Difluorobenzeneacetonitrile658-99-155 % 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 4-Fluorobenzeneacetonitrile459-22-3

Elsewhere

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