2-hydroxy-3,4-dimethylbenzoic acid

• ChemBase ID: 261374
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1(c(c(c(cc1)C)C)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1O)C)C
• InChI: InChI=1S/C9H10O3/c1-5-3-4-7(9(11)12)8(10)6(5)2/h3-4,10H,1-2H3,(H,11,12)
• InChIKey: YSJWNEDBIWZWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3,4-dimethylbenzoic acid
• IUPAC Traditional name: 2-hydroxy-3,4-dimethylbenzoic acid
• Synonyms: 2-hydroxy-3,4-dimethylbenzoic acid

Database IDs

• MDL Number: MFCD11203625
• PubChem SID: 164317284
• PubChem CID: 185906

CALCULATED PROPERTIES

• Acid pKa: 2.995011
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.53698516
• LogD (pH = 7.4): -0.47107455
• Log P: 3.0041063
• Molar Refractivity: 45.3775 cm^3
• Polarizability: 16.811447 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 3.085

Product Information

• Purity: 95%