2,3-Dimethylbenzonitrile

C9H9NCAS 5724-56-1131.18 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C9H9N
Molar mass
131.18 g/mol
Exact mass
131.0735 Da
Melting point
16.4 °C
Boiling point
112 °C (at 25 Torr)
logP
2.18Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
5724-56-1
SMILES
Cc1cccc(C#N)c1C
InChIKey
ZEDPQIJYJCPIRM-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N/c1-7-4-3-5-9(6-10)8(7)2/h3-5H,1-2H3

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Names and synonyms

1 names
  • Benzonitrile, 2,3-dimethyl-

Work with 2,3-Dimethylbenzonitrile

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

2-Methylbenzonitrile529-19-168 % similar 3-Bromo-2-methylbenzonitrile52780-15-162 % similar 3-Chloro-2-methylbenzonitrile54454-12-562 % similar 3-Fluoro-2-methylbenzonitrile185147-06-260 % similar 2,6-Dimethylbenzonitrile6575-13-956 % similar 1,2,3-Trimethylbenzene526-73-854 % similar Phthalonitrile91-15-650 % similar 2-Chloro-6-methylbenzonitrile6575-09-347 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,5-Dimethylbenzonitrile13730-09-1 4-Methylindole16096-32-5 (1-Isocyanoethyl)benzene17329-20-3 2-Phenylpropionitrile1823-91-2 2,4-Dimethylbenzonitrile21789-36-6 2-Methylphenylacetonitrile22364-68-7 3,5-Dimethylbenzonitrile22445-42-7 3,4-Dimethylbenzonitrile22884-95-3

Elsewhere

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