chempirical

4-Fluoro-β-oxobenzenepropanenitrile

C9H6FNOCAS 4640-67-9163.15 g/mol

Open in Covalent MOL file
NOF
Aryl halideKetoneNitrile

Properties

Molecular formula
C9H6FNO
Molar mass
163.15 g/mol
Exact mass
163.0433 Da
Melting point
77–78 °C
logP
1.92Crippen estimate
Polar surface area
40.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
4640-67-9
SMILES
N#CCC(=O)c1ccc(F)cc1
InChIKey
LOJBBLDAJBJVBZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2

Weigh it out

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

Names and synonyms

8 names
  • Benzenepropanenitrile, 4-fluoro-β-oxo-
  • Acetonitrile, (p-fluorobenzoyl)-
  • p-Fluorobenzoylacetonitrile
  • 4-Fluorobenzoylacetonitrile
  • 3-(4-Fluorophenyl)-3-oxopropanenitrile
  • 3-(4-Fluorophenyl)-3-oxopropionitrile
  • 3-Oxo-3-(4-fluorophenyl)propanenitrile
  • α-Cyano-4-fluoroacetophenone

Work with 4-Fluoro-β-oxobenzenepropanenitrile

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

Benzoylacetonitrile614-16-467 % similar 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile122454-46-058 % similar 4-Fluorophenacyl bromide403-29-255 % similar 1-(4-Fluorophenyl)-2-hydroxyethanone403-31-655 % similar 1-(4-Fluorophenyl)-1-propanone456-03-155 % similar 2-Chloro-4′-fluoroacetophenone456-04-255 % similar 3-Chloro-4′-fluoropropiophenone347-93-351 % similar 1-(4-Fluorophenyl)-1-butanone582-83-251 % similar

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

Same formula

5-(4-Fluorophenyl)oxazole128101-19-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook