4-methoxybenzene-1,2-dicarboxylic acid

• ChemBase ID: 67886
• Molecular Formular: C9H8O5
• Molecular Mass: 196.15682
• Monoisotopic Mass: 196.03717336
• SMILES: C(=O)(c1c(C(=O)O)cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C9H8O5/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: JKZSIEDAEHZAHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 4-methoxybenzene-1,2-dicarboxylic acid
• Synonyms: 4-Methoxyphthalic acid

Database IDs

• CAS Number: 1885-13-8
• MDL Number: MFCD00094739
• PubChem SID: 162033621
• PubChem CID: 74665

CALCULATED PROPERTIES

• Acid pKa: 2.8655438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7131687
• LogD (pH = 7.4): -4.172604
• Log P: 1.1307404
• Molar Refractivity: 47.0336 cm^3
• Polarizability: 17.644268 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%