2-(4-methylphenyl)propanenitrile

• ChemBase ID: 270047
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: N#CC(c1ccc(cc1)C)C
• Canonical SMILES: CC(c1ccc(cc1)C)C#N
• InChI: InChI=1S/C10H11N/c1-8-3-5-10(6-4-8)9(2)7-11/h3-6,9H,1-2H3
• InChIKey: VELPKXLIEFPYNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)propanenitrile
• IUPAC Traditional name: 2-(4-methylphenyl)propanenitrile
• Synonyms: 2-(4-methylphenyl)propanenitrile

Database IDs

• MDL Number: MFCD11036541
• PubChem SID: 164325957
• PubChem CID: 10630646

CALCULATED PROPERTIES

• Acid pKa: 14.87904
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7253506
• LogD (pH = 7.4): 2.7253506
• Log P: 2.7253506
• Molar Refractivity: 45.9606 cm^3
• Polarizability: 17.48021 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.372

Product Information

• Purity: 95%