2-methyl-2-(4-methylphenyl)propanenitrile

• ChemBase ID: 270337
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: N#CC(c1ccc(cc1)C)(C)C
• Canonical SMILES: N#CC(c1ccc(cc1)C)(C)C
• InChI: InChI=1S/C11H13N/c1-9-4-6-10(7-5-9)11(2,3)8-12/h4-7H,1-3H3
• InChIKey: VCSBTPVGIGROGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(4-methylphenyl)propanenitrile
• IUPAC Traditional name: 2-methyl-2-(4-methylphenyl)propanenitrile
• Synonyms: 2-methyl-2-(4-methylphenyl)propanenitrile; 2-Methyl-2-(p-tolyl)propanenitrile

Database IDs

• CAS Number: 40119-34-4
• MDL Number: MFCD11036610
• PubChem SID: 164326247
• PubChem CID: 12369083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.281365
• LogD (pH = 7.4): 3.281365
• Log P: 3.281365
• Molar Refractivity: 50.4616 cm^3
• Polarizability: 19.326435 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.771

Product Information

• Purity: 95%; 97%