2-(hydroxymethyl)benzoic acid

• ChemBase ID: 270108
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C(=O)(c1c(CO)cccc1)O
• Canonical SMILES: OCc1ccccc1C(=O)O
• InChI: InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11)
• InChIKey: MGMNPSAERQZUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)benzoic acid
• IUPAC Traditional name: 2-hydroxymethylbenzoic acid
• Synonyms: 2-(hydroxymethyl)benzoic acid

Database IDs

• MDL Number: MFCD02151998
• PubChem SID: 164326018
• PubChem CID: 11920

CALCULATED PROPERTIES

• Acid pKa: 3.7171762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.91873324
• LogD (pH = 7.4): -2.4349928
• Log P: 0.86347896
• Molar Refractivity: 40.1301 cm^3
• Polarizability: 15.134279 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.547

Product Information

• Purity: 95%