chempirical

2,4,6-Trimethylbenzeneacetonitrile

C11H13NCAS 34688-71-6159.23 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C11H13N
Molar mass
159.23 g/mol
Exact mass
159.1048 Da
Melting point
79 °C
Boiling point
150–155 °C (at 15 Torr)
logP
2.68Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
34688-71-6
SMILES
Cc1cc(C)c(CC#N)c(C)c1
InChIKey
SDKQOGSGNPGPRN-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4H2,1-3H3

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

Names and synonyms

8 names
  • (2,4,6-Trimethylphenyl)acetonitrile
  • Benzeneacetonitrile, 2,4,6-trimethyl-
  • Acetonitrile, mesityl-
  • 2,4,6-Trimethylbenzyl cyanide
  • Mesitylacetonitrile
  • 2-(2,4,6-Trimethylphenyl)ethanenitrile
  • 2-Mesitylacetonitrile
  • 2-(2,4,6-Trimethylphenyl)acetonitrile

Work with 2,4,6-Trimethylbenzeneacetonitrile

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-Cyanomethyl-5-methylphenyl)acetonitrile120511-74-259 % similar 3,5-Dimethylbenzeneacetonitrile39101-54-759 % similar 2,5-Dimethylbenzeneacetonitrile16213-85-753 % similar 2,4,6-Trimethylbenzyl chloride1585-16-648 % similar 2,4,6-Trimethylbenzenemethanethiol21411-42-748 % similar 2,4,6-Trimethylbenzyl alcohol4170-90-548 % similar 4-Methylphenylacetonitrile2947-61-747 % similar (3-Methylphenyl)acetonitrile2947-60-645 % similar

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

Same formula

1,2,3,6-Tetrahydro-4-phenylpyridine10338-69-9 2,3,3-Trimethylindolenine1640-39-7 4-Butylbenzonitrile20651-73-4 1-Ethyl-2-methyl-1H-indole40876-94-6 4-(1,1-Dimethylethyl)benzonitrile4210-32-6

Elsewhere

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