4-tert-Butylphthalonitrile

C12H12N2CAS 32703-80-3184.24 g/mol

Open in Covalent MOL file
NN
Nitrile

Properties

Molecular formula
C12H12N2
Molar mass
184.24 g/mol
Exact mass
184.1000 Da
Melting point
57–59 °C
logP
2.73Crippen estimate
Polar surface area
47.6 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number
32703-80-3
SMILES
CC(C)(C)c1ccc(C#N)c(C#N)c1
InChIKey
LOTMIRVNJTVTSU-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2/c1-12(2,3)11-5-4-9(7-13)10(6-11)8-14/h4-6H,1-3H3

Weigh it out

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

Names and synonyms

8 names
  • 1,2-Benzenedicarbonitrile, 4-(1,1-dimethylethyl)-
  • Phthalonitrile, 4-tert-butyl-
  • 4-(1,1-Dimethylethyl)-1,2-benzenedicarbonitrile
  • 4-tert-Butylphthalodinitrile
  • 4-tert-Butyl-1,2-dicyanobenzene
  • 1,2-Dicyano-4-tert-butylbenzene
  • 4-tert-Butylbenzene-1,2-dicarbonitrile
  • 4-(1,1-Dimethylethyl)benzene-1,2-dicarbonitrile

Work with 4-tert-Butylphthalonitrile

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

6-(1,1-Dimethylethyl)-2,3-naphthalenedicarbonitrile32703-82-570 % similar 4-(1,1-Dimethylethyl)benzonitrile4210-32-655 % similar 4-Methylphthalonitrile63089-50-950 % similar 4-Hydroxybenzene-1,2-dicarbonitrile30757-50-748 % similar 2,6-Di-tert-butylnaphthalene3905-64-446 % similar 2-Fluoro-4-(trifluoromethyl)benzonitrile146070-34-046 % similar 3-Cyano-4-fluorobenzotrifluoride4088-84-046 % similar 4-Amino-1,2-benzenedicarbonitrile56765-79-845 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Aminodiphenylamine101-54-2 4,4′-Dimethyl-2,2′-bipyridine1134-35-6 Hydrazobenzene122-66-7 5,5′-Dimethyl-2,2′-bipyridine1762-34-1 4-(4-Pyridylmethyl)aniline27692-74-6 N-Phenyl-2-pyridinemethanamine4329-81-1 6,6'-Bi-2-picoline4411-80-7 1,2-Bis(4-pyridyl)ethane4916-57-8

Elsewhere

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