3-methoxybenzene-1,2-dicarboxylic acid

• ChemBase ID: 288129
• Molecular Formular: C9H8O5
• Molecular Mass: 196.15682
• Monoisotopic Mass: 196.03717336
• SMILES: O=C(O)c1cccc(OC)c1C(=O)O
• Canonical SMILES: COc1cccc(c1C(=O)O)C(=O)O
• InChI: InChI=1S/C9H8O5/c1-14-6-4-2-3-5(8(10)11)7(6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: DULQZGQVLHMCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 3-methoxybenzene-1,2-dicarboxylic acid
• Synonyms: 3-Methoxyphthalic acid

Database IDs

• CAS Number: 14963-97-4
• PubChem SID: 180673660
• PubChem CID: 315218

CALCULATED PROPERTIES

• Acid pKa: 2.6534362
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0885954
• LogD (pH = 7.4): -4.5253296
• Log P: 1.1307404
• Molar Refractivity: 47.0336 cm^3
• Polarizability: 17.646753 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%