3-(hydroxymethyl)benzamide

• ChemBase ID: 267474
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(c1cc(CO)ccc1)N
• Canonical SMILES: OCc1cccc(c1)C(=O)N
• InChI: InChI=1S/C8H9NO2/c9-8(11)7-3-1-2-6(4-7)5-10/h1-4,10H,5H2,(H2,9,11)
• InChIKey: ZUBCCQNBZLMGQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)benzamide
• IUPAC Traditional name: 3-(hydroxymethyl)benzamide
• Synonyms: 3-(hydroxymethyl)benzamide

Database IDs

• MDL Number: MFCD12137892
• PubChem SID: 164323384
• PubChem CID: 182768

CALCULATED PROPERTIES

• Acid pKa: 14.267793
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.056536194
• LogD (pH = 7.4): 0.056536365
• Log P: 0.056536343
• Molar Refractivity: 41.9523 cm^3
• Polarizability: 15.624198 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): -0.383

Product Information

• Purity: 95%