2-(2-methoxy-5-methylphenyl)acetonitrile

• ChemBase ID: 249616
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N#CCc1c(ccc(c1)C)OC
• Canonical SMILES: N#CCc1cc(C)ccc1OC
• InChI: InChI=1S/C10H11NO/c1-8-3-4-10(12-2)9(7-8)5-6-11/h3-4,7H,5H2,1-2H3
• InChIKey: PNSVXFHBPNXSFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-5-methylphenyl)acetonitrile
• IUPAC Traditional name: 2-(2-methoxy-5-methylphenyl)acetonitrile
• Synonyms: (2-methoxy-5-methylphenyl)acetonitrile

Database IDs

• CAS Number: 7048-42-2
• MDL Number: MFCD07310147
• PubChem SID: 164305526
• PubChem CID: 4962535

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.024693
• LogD (pH = 7.4): 2.024693
• Log P: 2.024693
• Molar Refractivity: 47.8493 cm^3
• Polarizability: 18.130117 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.920066
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.982

Product Information

• Purity: 95%