4-hydroxy-5-methylbenzene-1,3-dicarboxylic acid

• ChemBase ID: 71710
• Molecular Formular: C9H8O5
• Molecular Mass: 196.15682
• Monoisotopic Mass: 196.03717336
• SMILES: c1(cc(cc(c1O)C(=O)O)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(C)c(c(c1)C(=O)O)O
• InChI: InChI=1S/C9H8O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)
• InChIKey: OOYWRUIYOUYTGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-5-methylbenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 4-hydroxy-5-methylbenzene-1,3-dicarboxylic acid
• Synonyms: 4-Hydroxy-5-methylisophthalic acid

Database IDs

• PubChem SID: 162103685
• PubChem CID: 228512

CALCULATED PROPERTIES

• Acid pKa: 2.5461693
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8438398
• LogD (pH = 7.4): -4.2600694
• Log P: 2.1482677
• Molar Refractivity: 47.5925 cm^3
• Polarizability: 17.508318 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Classification: Derivatives & analogs of Natural Compounds