chempirical

2,5-Dimethylbenzeneacetonitrile

C10H11NCAS 16213-85-7145.21 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C10H11N
Molar mass
145.21 g/mol
Exact mass
145.0891 Da
Boiling point
88–90 °C (at 1.7 Torr)
logP
2.37Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
16213-85-7
SMILES
Cc1ccc(C)c(CC#N)c1
InChIKey
HCELORQTHSKCQL-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N/c1-8-3-4-9(2)10(7-8)5-6-11/h3-4,7H,5H2,1-2H3

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Names and synonyms

6 names
  • Benzeneacetonitrile, 2,5-dimethyl-
  • Acetonitrile, (2,5-xylyl)-
  • 2,5-Dimethylphenylacetonitrile
  • 2,5-Dimethylbenzyl cyanide
  • NSC 85352
  • 2-(2,5-Dimethylphenyl)acetonitrile

Work with 2,5-Dimethylbenzeneacetonitrile

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-Methylphenylacetonitrile22364-68-760 % similar 2,5-Dimethylbenzyl chloride824-45-355 % similar 2,4,6-Trimethylbenzeneacetonitrile34688-71-653 % similar 2,5-Dimethylbenzyl alcohol53957-33-853 % similar 2,5-Dimethylbenzenemethanamine93-48-153 % similar 4-Methylphenylacetonitrile2947-61-752 % similar 2,5-Dimethylbenzonitrile13730-09-150 % similar (3-Methylphenyl)acetonitrile2947-60-650 % similar

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

Same formula

2,5-Dimethylindole1196-79-8 4-Ethynyl-N,N-dimethylaniline17573-94-3 Benzenebutanenitrile2046-18-6 3,5-Dimethylbenzeneacetonitrile39101-54-7 α-Ethylbenzeneacetonitrile769-68-6 1,2-Dimethylindole875-79-6 2,3-Dimethylindole91-55-4

Elsewhere

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