3-acetyl-4-hydroxybenzoic acid

• ChemBase ID: 271877
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: c1(cc(C(=O)O)ccc1O)C(=O)C
• Canonical SMILES: OC(=O)c1ccc(c(c1)C(=O)C)O
• InChI: InChI=1S/C9H8O4/c1-5(10)7-4-6(9(12)13)2-3-8(7)11/h2-4,11H,1H3,(H,12,13)
• InChIKey: FPBXWXGOFQSROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-4-hydroxybenzoic acid
• IUPAC Traditional name: 3-acetyl-4-hydroxybenzoic acid
• Synonyms: 3-acetyl-4-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD00532680
• PubChem SID: 164327787
• PubChem CID: 9179245

CALCULATED PROPERTIES

• Acid pKa: 4.2328973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24730304
• LogD (pH = 7.4): -1.4764043
• Log P: 1.5349109
• Molar Refractivity: 45.6979 cm^3
• Polarizability: 17.064728 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.856

Product Information

• Purity: 95%