3-[carboxy(hydroxy)methyl]benzoic acid

• ChemBase ID: 239365
• Molecular Formular: C9H8O5
• Molecular Mass: 196.15682
• Monoisotopic Mass: 196.03717336
• SMILES: C(=O)(c1cc(C(C(=O)O)O)ccc1)O
• Canonical SMILES: OC(c1cccc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C9H8O5/c10-7(9(13)14)5-2-1-3-6(4-5)8(11)12/h1-4,7,10H,(H,11,12)(H,13,14)
• InChIKey: GWFJBWGZYJEJRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[carboxy(hydroxy)methyl]benzoic acid
• IUPAC Traditional name: 3-[carboxy(hydroxy)methyl]benzoic acid
• Synonyms: 3-[carboxy(hydroxy)methyl]benzoic acid

Database IDs

• MDL Number: MFCD20643359
• PubChem SID: 164295275
• PubChem CID: 68724738

CALCULATED PROPERTIES

• Acid pKa: 2.945794
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4141467
• LogD (pH = 7.4): -6.070638
• Log P: 0.5534186
• Molar Refractivity: 45.96 cm^3
• Polarizability: 17.609438 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.245

Product Information

• Purity: 95%