4-hydroxybenzamide hydrate

• ChemBase ID: 264894
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: C(=O)(c1ccc(cc1)O)N.O
• Canonical SMILES: NC(=O)c1ccc(cc1)O.O
• InChI: InChI=1S/C7H7NO2.H2O/c8-7(10)5-1-3-6(9)4-2-5;/h1-4,9H,(H2,8,10);1H2
• InChIKey: AHXBTSPVUITUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybenzamide hydrate
• IUPAC Traditional name: 4-hydroxybenzamide hydrate
• Synonyms: 4-hydroxybenzamide hydrate

Database IDs

• MDL Number: MFCD14705667
• PubChem SID: 164320804
• PubChem CID: 47002317

CALCULATED PROPERTIES

• Acid pKa: 8.494483
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5198839
• LogD (pH = 7.4): 0.48694023
• Log P: 0.5203208
• Molar Refractivity: 37.1173 cm^3
• Polarizability: 13.781023 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.327

Product Information

• Purity: 95%