3-(hydroxymethyl)benzoic acid

• ChemBase ID: 72204
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C(=O)(c1cc(CO)ccc1)O
• Canonical SMILES: OCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C8H8O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2,(H,10,11)
• InChIKey: UOKBFIOAEPCADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)benzoic acid
• IUPAC Traditional name: 3-(hydroxymethyl)benzoic acid
• Synonyms: 3-(Hydroxymethyl)benzoic acid

Database IDs

• MDL Number: MFCD06208242
• PubChem SID: 162037322
• PubChem CID: 185629

CALCULATED PROPERTIES

• Acid pKa: 4.019311
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6274718
• LogD (pH = 7.4): -2.2844102
• Log P: 0.86347896
• Molar Refractivity: 40.1301 cm^3
• Polarizability: 15.133868 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.847

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%