chempirical

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

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

2,6-Dimethylbenzonitrile6575-13-956 % similar Phthalonitrile91-15-650 % similar 2-Chloro-6-methylbenzonitrile6575-09-347 % similar 4-Chloro-2-methylbenzonitrile50712-68-045 % similar 1-Iodo-2,3-dimethylbenzene31599-60-745 % similar 2-Iodobenzonitrile4387-36-445 % similar 1-Bromo-2,3-dimethylbenzene576-23-845 % similar 1-Chloro-2,3-dimethylbenzene608-23-145 % similar

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

Same formula

2,5-Dimethylbenzonitrile13730-09-1 4-Methylindole16096-32-5 2-Phenylpropionitrile1823-91-2 2,4-Dimethylbenzonitrile21789-36-6 2-Methylphenylacetonitrile22364-68-7 3,5-Dimethylbenzonitrile22445-42-7 3,4-Dimethylbenzonitrile22884-95-3 4-Ethylbenzonitrile25309-65-3

Elsewhere

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