(4-tert-Butylphenyl)acetonitrile

C12H15NCAS 3288-99-1173.26 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C12H15N
Molar mass
173.26 g/mol
Exact mass
173.1204 Da
Boiling point
141–142 °C
logP
3.05Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Not classified as hazardous under GHS by 1,377 ECHA notifiers. Aggregated from 1,377 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
3288-99-1
SMILES
CC(C)(C)c1ccc(CC#N)cc1
InChIKey
QKJPXROEIJPNHG-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7H,8H2,1-3H3

Weigh it out

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Names and synonyms

9 names
  • Benzeneacetonitrile, 4-(1,1-dimethylethyl)-
  • Acetonitrile, (p-tert-butylphenyl)-
  • 4-(1,1-Dimethylethyl)benzeneacetonitrile
  • p-tert-Butylbenzyl cyanide
  • (p-tert-Butylphenyl)acetonitrile
  • 4-tert-Butylbenzyl cyanide
  • NSC 85354
  • 2-[4-(tert-Butyl)phenyl]ethanenitrile
  • 2-(4-tert-Butylphenyl)acetonitrile

Work with (4-tert-Butylphenyl)acetonitrile

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Benzenediacetonitrile622-75-363 % similar 4-(Trifluoromethyl)benzeneacetonitrile2338-75-260 % similar 4,4'-Di-tert-butyldiphenylmethane19099-48-056 % similar 4-Methylphenylacetonitrile2947-61-755 % similar 4-Ethylphenylacetonitrile51632-28-155 % similar Benzyl cyanide140-29-452 % similar 4-Benzylphenylacetonitrile101096-72-450 % similar 1,4-Di-tert-butylbenzene1012-72-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,3,3-Trimethyl-2-methyleneindoline118-12-7 2,2,4-Trimethyl-1,2-dihydroquinoline147-47-7 2-(1,1-Dimethylethyl)-1H-indole1805-65-8 2,3,3,5-Tetramethyl-3H-indole25981-82-2 2,2,4-Trimethyl-1,2-dihydroquinoline polymer26780-96-1 1-Benzyl-1,2,3,6-tetrahydropyridine40240-12-8 4'-Diethylaminophenyl acetylene41876-70-4 Julolidine479-59-4

Elsewhere

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