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

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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 4-Bromobenzoylacetonitrile4592-94-364 % similar 4-Chlorobenzoylacetonitrile4640-66-864 % similar 3-(4-Methylphenyl)-3-oxopropanenitrile7391-28-864 % similar 4-Methoxybenzoylacetonitrile3672-47-758 % similar 3-(4-tert-Butylphenyl)-3-oxopropanenitrile475270-04-358 % similar 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile122454-46-058 % similar 4-Nitrobenzoylacetonitrile3383-43-555 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-(4-Fluorophenyl)oxazole128101-19-9 3-(3-Fluorophenyl)-3-oxopropanenitrile21667-61-8 5-Fluoro-1H-indole-3-carbaldehyde2338-71-8 6-Fluoroindole-3-carboxaldehyde2795-41-7 3-(2-Fluorophenyl)-3-oxopropionitrile31915-26-1 5-Fluoro-8-quinolinol387-97-3 6-Fluoroquinolin-4-ol391-78-6 8-Fluoro-4-hydroxyquinoline63010-71-9

Elsewhere

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