Benzoylacetonitrile

C₉H₇NOCAS 614-16-4145.16 g/mol

Open in Covalent MOL file

Ketone Nitrile

Properties

Molecular formula: C₉H₇NO
Molar mass: 145.16 g/mol
Exact mass: 145.0528 Da
Melting point: 80.5 °C
Boiling point: 160 °C (at 10 Torr)
logP: 1.78Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed98% of notifiers
H312 Harmful in contact with skin87.8% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled87.8% of notifiers
H335 May cause respiratory irritation98% of notifiers

Aggregated from 49 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

614-16-4

SMILES

N#CCC(=O)c1ccccc1

InChIKey

ZJRCIQAMTAINCB-UHFFFAOYSA-N

InChI

InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2

Weigh it out

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

Names and synonyms

15 names · show all

Benzenepropanenitrile, β-oxo-
Acetonitrile, benzoyl-
β-Oxobenzenepropanenitrile
ω-Cyanoacetophenone
α-Cyanoacetophenone
Phenacyl cyanide
2-Cyanoacetophenone
3-Phenyl-3-ketopropionitrile
Cyanomethyl phenyl ketone
3-Oxo-3-phenylpropanenitrile
Benzoylcyanomethane
3-Phenyl-3-oxopropanenitrile
3-Oxo-3-phenylpropionitrile
NSC 4713
β-Oxobenzenepropionitrile

Work with Benzoylacetonitrile

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

3-Methyl-β-oxobenzenepropanenitrile53882-81-869 % similar 4-Bromobenzoylacetonitrile4592-94-367 % similar 4-Chlorobenzoylacetonitrile4640-66-867 % similar 4-Fluoro-β-oxobenzenepropanenitrile4640-67-967 % similar 3-(4-Methylphenyl)-3-oxopropanenitrile7391-28-867 % similar 3-(3-Fluorophenyl)-3-oxopropanenitrile21667-61-866 % similar 3-(3-Chlorophenyl)-3-oxopropanenitrile21667-62-966 % similar 3-Bromobenzoylacetonitrile70591-86-566 % similar

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

Same formula

Indole-4-carboxaldehyde1074-86-8 Indole-7-carboxaldehyde1074-88-0 Indole-5-carboxaldehyde1196-69-6 Indole-6-carboxaldehyde1196-70-9 Quinolinol1321-40-0 4′-Cyanoacetophenone1443-80-7 8-Hydroxyquinoline148-24-3 Isoquinolin-N-oxide1532-72-5

Elsewhere

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