3-Methyl-β-oxobenzenepropanenitrile
Properties
- Molecular formula
- C10H9NO
- Molar mass
- 159.19 g/mol
- Exact mass
- 159.0684 Da
- Melting point
- 74–75 °C
- logP
- 2.09Crippen estimate
- Polar surface area
- 40.9 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 2
Hazards
Warning
- H302 Harmful if swallowed100% of notifiers
- H312 Harmful in contact with skin16.7% of notifiers
- H315 Causes skin irritation16.7% of notifiers
- H319 Causes serious eye irritation16.7% of notifiers
- H332 Harmful if inhaled16.7% of notifiers
- H335 May cause respiratory irritation16.7% of notifiers
Aggregated from 6 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
53882-81-8SMILES
Cc1cccc(C(=O)CC#N)c1InChIKey
IVLKDYOTZMFMLO-UHFFFAOYSA-NInChI
InChI=1S/C10H9NO/c1-8-3-2-4-9(7-8)10(12)5-6-11/h2-4,7H,5H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
8 names
- Benzenepropanenitrile, 3-methyl-β-oxo-
- m-Toluoylacetonitrile
- (3-Methylbenzoyl)acetonitrile
- 3-Oxo-3-m-tolylpropionitrile
- 3-Oxo-3-(3-methylphenyl)propanenitrile
- 3-Oxo-3-m-tolylpropanenitrile
- α-Cyano-3-methylacetophenone
- 3-(3-Methylphenyl)-3-oxopropanenitrile
Work with 3-Methyl-β-oxobenzenepropanenitrile
Similar compounds
Benzoylacetonitrile614-16-469 % similar
3-(4-Methylphenyl)-3-oxopropanenitrile7391-28-866 % similar
3-(3-Fluorophenyl)-3-oxopropanenitrile21667-61-865 % similar
3-(3-Chlorophenyl)-3-oxopropanenitrile21667-62-965 % similar
3-Bromobenzoylacetonitrile70591-86-565 % similar
3-(3-Methoxyphenyl)-3-oxopropanenitrile21667-60-763 % similar
3-(Trifluoromethyl)benzoylacetonitrile27328-86-559 % similar
3,4-Dichlorobenzoylacetonitrile4640-68-056 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.