2-(4-tert-butyl-2,6-dimethylphenyl)acetonitrile

• ChemBase ID: 230650
• Molecular Formular: C14H19N
• Molecular Mass: 201.30736
• Monoisotopic Mass: 201.15174961
• SMILES: c1(cc(c(c(c1)C)CC#N)C)C(C)(C)C
• Canonical SMILES: N#CCc1c(C)cc(cc1C)C(C)(C)C
• InChI: InChI=1S/C14H19N/c1-10-8-12(14(3,4)5)9-11(2)13(10)6-7-15/h8-9H,6H2,1-5H3
• InChIKey: ZUXNULGHCOXCFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butyl-2,6-dimethylphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-tert-butyl-2,6-dimethylphenyl)acetonitrile
• Synonyms: (4-tert-Butyl-2,6-dimethyl-phenyl)-acetonitrile

Database IDs

• CAS Number: 84803-57-6
• MDL Number: MFCD00546812
• PubChem SID: 164286560
• PubChem CID: 1547137

CALCULATED PROPERTIES

• Acid pKa: 14.551417
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.240842
• LogD (pH = 7.4): 4.240842
• Log P: 4.240842
• Molar Refractivity: 65.0932 cm^3
• Polarizability: 24.703936 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 4.288

Product Information

• Purity: 95%