2,3-dihydroxy-4-methylbenzoic acid

• ChemBase ID: 257777
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: c1(c(c(c(cc1)C)O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1O)O)C
• InChI: InChI=1S/C8H8O4/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3,9-10H,1H3,(H,11,12)
• InChIKey: UWYHEGBHZPUZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxy-4-methylbenzoic acid
• IUPAC Traditional name: 2,3-dihydroxy-4-methylbenzoic acid
• Synonyms: 2,3-dihydroxy-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD11203643
• PubChem SID: 164313687
• PubChem CID: 19827

CALCULATED PROPERTIES

• Acid pKa: 2.7880595
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.46413475
• LogD (pH = 7.4): -1.3089931
• Log P: 2.1871195
• Molar Refractivity: 42.3172 cm^3
• Polarizability: 15.716093 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 2.071

Product Information

• Purity: 95%