3,4-Dimethylbenzonitrile

C9H9NCAS 22884-95-3131.18 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
69–69.5 °C
Boiling point
118–122 °C (at 15 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 60 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number
22884-95-3
SMILES
Cc1ccc(C#N)cc1C
InChIKey
OWISXYQFTOYGRO-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

2 names
  • Benzonitrile, 3,4-dimethyl-
  • 1,2-Dimethyl-4-cyanobenzene

Work with 3,4-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

3-Fluoro-4-methylbenzonitrile170572-49-364 % similar 4-Fluoro-3-methylbenzonitrile185147-08-464 % similar 3-Chloro-p-toluonitrile21423-81-464 % similar 4-Bromo-3-methylbenzonitrile41963-20-664 % similar 3-Bromo-4-methylbenzonitrile42872-74-264 % similar 3-Amino-4-methylbenzonitrile60710-80-764 % similar 4-Amino-3-methylbenzonitrile78881-21-764 % similar 3-Methoxy-4-methylbenzonitrile3556-60-360 % 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 4-Ethylbenzonitrile25309-65-3

Elsewhere

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