3-hydroxybenzamide

• ChemBase ID: 180175
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: C(=O)(c1cc(O)ccc1)N
• Canonical SMILES: Oc1cccc(c1)C(=O)N
• InChI: InChI=1S/C7H7NO2/c8-7(10)5-2-1-3-6(9)4-5/h1-4,9H,(H2,8,10)
• InChIKey: NGMMGKYJUWYIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxybenzamide
• IUPAC Traditional name: 3-hydroxybenzamide
• Synonyms: 3-Hydroxybenzamide

Database IDs

• CAS Number: 618-49-5
• MDL Number: MFCD00017572
• PubChem SID: 164236085
• PubChem CID: 342403

CALCULATED PROPERTIES

• Acid pKa: 8.832366
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.52012
• LogD (pH = 7.4): 0.5046661
• Log P: 0.5203208
• Molar Refractivity: 37.1173 cm^3
• Polarizability: 13.781638 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.327

Product Information

• Purity: 95%