chempirical

2,6-Dimethylbenzonitrile

C9H9NCAS 6575-13-9131.18 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
89–90 °C
Boiling point
70–75 °C (at 0.03 Torr)
logP
2.18Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Identifiers

CAS number
6575-13-9
SMILES
Cc1cccc(C)c1C#N
InChIKey
QSACPWSIIRFHHR-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

3 names
  • Benzonitrile, 2,6-dimethyl-
  • 2-Cyano-1,3-dimethylbenzene
  • NSC 98304

Work with 2,6-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-Chloro-6-methylbenzonitrile6575-09-372 % similar 2-Methylbenzonitrile529-19-158 % similar 2-Methyl-6-nitrobenzonitrile1885-76-356 % similar 2,3-Dimethylbenzonitrile5724-56-156 % similar 2-Chloro-4-methyl-3-pyridinecarbonitrile65169-38-253 % similar 4-Hydroxy-2,6-dimethylbenzonitrile58537-99-852 % similar O-Xylene95-47-650 % similar 3-Methyl-2-pyridinecarbonitrile20970-75-648 % 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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