N-[2-(hydroxymethyl)phenyl]acetamide

• ChemBase ID: 268506
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: N(c1c(CO)cccc1)C(=O)C
• Canonical SMILES: OCc1ccccc1NC(=O)C
• InChI: InChI=1S/C9H11NO2/c1-7(12)10-9-5-3-2-4-8(9)6-11/h2-5,11H,6H2,1H3,(H,10,12)
• InChIKey: RQJHQXMAFMCVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(hydroxymethyl)phenyl]acetamide
• IUPAC Traditional name: N-[2-(hydroxymethyl)phenyl]acetamide
• Synonyms: N-[2-(hydroxymethyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD14648693
• PubChem SID: 164324416
• PubChem CID: 339292

CALCULATED PROPERTIES

• Acid pKa: 13.710254
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4436064
• LogD (pH = 7.4): 0.44360623
• Log P: 0.4436064
• Molar Refractivity: 47.7369 cm^3
• Polarizability: 17.663744 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): -0.527

Product Information

• Purity: 95%