2-(3-methoxyphenyl)propanenitrile

• ChemBase ID: 262536
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N#CC(c1cc(OC)ccc1)C
• Canonical SMILES: N#CC(c1cccc(c1)OC)C
• InChI: InChI=1S/C10H11NO/c1-8(7-11)9-4-3-5-10(6-9)12-2/h3-6,8H,1-2H3
• InChIKey: IHCLZIIKZFCPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)propanenitrile
• IUPAC Traditional name: 2-(3-methoxyphenyl)propanenitrile
• Synonyms: 2-(3-methoxyphenyl)propanenitrile

Database IDs

• MDL Number: MFCD11036520
• PubChem SID: 164318446
• PubChem CID: 13615870

CALCULATED PROPERTIES

• Acid pKa: 14.364439
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0542579
• LogD (pH = 7.4): 2.0542579
• Log P: 2.0542579
• Molar Refractivity: 47.3826 cm^3
• Polarizability: 18.208153 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.792

Product Information

• Purity: 95%