N-[3-(hydroxymethyl)phenyl]acetamide

• ChemBase ID: 266731
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(Nc1cc(CO)ccc1)C
• Canonical SMILES: OCc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C9H11NO2/c1-7(12)10-9-4-2-3-8(5-9)6-11/h2-5,11H,6H2,1H3,(H,10,12)
• InChIKey: WIXYDGUCWPQDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(hydroxymethyl)phenyl]acetamide
• IUPAC Traditional name: N-[3-(hydroxymethyl)phenyl]acetamide
• Synonyms: N-[3-(hydroxymethyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD12776069
• PubChem SID: 164322641
• PubChem CID: 96639

CALCULATED PROPERTIES

• Acid pKa: 14.174193
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4436064
• LogD (pH = 7.4): 0.44360635
• Log P: 0.4436064
• Molar Refractivity: 47.7369 cm^3
• Polarizability: 17.663465 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 0.123

Product Information

• Purity: 95%