3-acetyl-4-hydroxybenzonitrile

• ChemBase ID: 68743
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1(c(cc(cc1)C#N)C(=O)C)O
• Canonical SMILES: N#Cc1ccc(c(c1)C(=O)C)O
• InChI: InChI=1S/C9H7NO2/c1-6(11)8-4-7(5-10)2-3-9(8)12/h2-4,12H,1H3
• InChIKey: HSZUUVJFZOGAMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-4-hydroxybenzonitrile
• IUPAC Traditional name: 3-acetyl-4-hydroxybenzonitrile
• Synonyms: 2-Acetyl-4-cyanophenol

Database IDs

• CAS Number: 35794-84-4
• MDL Number: MFCD00100432
• PubChem SID: 162034473
• PubChem CID: 12332832

CALCULATED PROPERTIES

• Acid pKa: 8.464603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.732957
• LogD (pH = 7.4): 1.6978173
• Log P: 1.7334242
• Molar Refractivity: 44.1633 cm^3
• Polarizability: 16.506119 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%