2-(4-tert-butylphenyl)acetonitrile

• ChemBase ID: 69833
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: C(#N)Cc1ccc(cc1)C(C)(C)C
• Canonical SMILES: N#CCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H15N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7H,8H2,1-3H3
• InChIKey: QKJPXROEIJPNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-tert-butylphenyl)acetonitrile
• Synonyms: 4-tert-Butylbenzyl cyanide; (4-tert-Butylphenyl)acetonitrile 97%; 2-[4-(tert-Butyl)phenyl]ethanenitrile; 2-(4-tert-butylphenyl)acetonitrile

Database IDs

• CAS Number: 3288-99-1
• MDL Number: MFCD00128112
• PubChem SID: 162035558
• PubChem CID: 76784

CALCULATED PROPERTIES

• Acid pKa: 14.42293
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2139993
• LogD (pH = 7.4): 3.2139993
• Log P: 3.2139993
• Molar Refractivity: 55.0108 cm^3
• Polarizability: 21.17147 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-81°C
• Hydrophobicity(logP): 3.39

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%