2-(5-acetyl-2-methoxyphenyl)acetonitrile

• ChemBase ID: 242307
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: N#CCc1cc(C(=O)C)ccc1OC
• Canonical SMILES: N#CCc1cc(ccc1OC)C(=O)C
• InChI: InChI=1S/C11H11NO2/c1-8(13)9-3-4-11(14-2)10(7-9)5-6-12/h3-4,7H,5H2,1-2H3
• InChIKey: VPXDJSHZSNQEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetyl-2-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(5-acetyl-2-methoxyphenyl)acetonitrile
• Synonyms: (5-acetyl-2-methoxyphenyl)acetonitrile

Database IDs

• MDL Number: MFCD00119070
• PubChem SID: 164298217
• PubChem CID: 2454954

CALCULATED PROPERTIES

• Acid pKa: 12.814001
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0689192
• LogD (pH = 7.4): 1.0689175
• Log P: 1.0689192
• Molar Refractivity: 53.2109 cm^3
• Polarizability: 20.101988 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.223

Product Information

• Purity: 95%