chempirical

4-(1,1-Dimethylethyl)benzonitrile

C11H13NCAS 4210-32-6159.23 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C11H13N
Molar mass
159.23 g/mol
Exact mass
159.1048 Da
Density
0.9492 g/mL (at 20 °C)
Melting point
12–14 °C
Boiling point
126 °C (at 14 Torr)
logP
2.86Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Identifiers

CAS number
4210-32-6
SMILES
CC(C)(C)c1ccc(C#N)cc1
InChIKey
IIZURLNRIMKEDL-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,1-3H3

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Names and synonyms

5 names
  • Benzonitrile, 4-(1,1-dimethylethyl)-
  • Benzonitrile, p-tert-butyl-
  • p-tert-Butylbenzonitrile
  • 4-tert-Butylbenzonitrile
  • 1-Cyano-4-(tert-butyl)benzene

Work with 4-(1,1-Dimethylethyl)benzonitrile

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

1,4-Di-tert-butylbenzene1012-72-257 % similar 1,4-Dicyanobenzene623-26-757 % similar 4-(Trifluoromethyl)benzonitrile455-18-556 % similar 4-tert-Butylphthalonitrile32703-80-355 % similar 4-Methylbenzonitrile104-85-850 % similar [1,1′-Biphenyl]-4,4′-dicarbonitrile1591-30-650 % similar 4,4′-Bis(1,1-dimethylethyl)-1,1′-biphenyl1625-91-850 % similar 6-(1,1-Dimethylethyl)-2,3-naphthalenedicarbonitrile32703-82-550 % 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 2,4,6-Trimethylbenzeneacetonitrile34688-71-6 1-Ethyl-2-methyl-1H-indole40876-94-6

Elsewhere

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