2,2-dimethyl-3-phenylpropanenitrile

• ChemBase ID: 237266
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: N#CC(Cc1ccccc1)(C)C
• Canonical SMILES: N#CC(Cc1ccccc1)(C)C
• InChI: InChI=1S/C11H13N/c1-11(2,9-12)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
• InChIKey: GYAZXRQVMSVZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-phenylpropanenitrile
• IUPAC Traditional name: 2,2-dimethyl-3-phenylpropanenitrile
• Synonyms: 2,2-dimethyl-3-phenylpropanenitrile

Database IDs

• MDL Number: MFCD21090520
• PubChem SID: 164293176
• PubChem CID: 11805048

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2125123
• LogD (pH = 7.4): 3.2125123
• Log P: 3.2125123
• Molar Refractivity: 50.0214 cm^3
• Polarizability: 19.410149 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.411

Product Information

• Purity: 95%