2-methylfuran-3,4-dicarboxylic acid

• ChemBase ID: 307948
• Molecular Formular: C7H6O5
• Molecular Mass: 170.11954
• Monoisotopic Mass: 170.02152329
• SMILES: c1(c(c(oc1)C)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)occ1C(=O)O
• InChI: InChI=1S/C7H6O5/c1-3-5(7(10)11)4(2-12-3)6(8)9/h2H,1H3,(H,8,9)(H,10,11)
• InChIKey: DMVWTHJBGHANLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylfuran-3,4-dicarboxylic acid
• IUPAC Traditional name: 2-methylfuran-3,4-dicarboxylic acid
• Synonyms: 2-methylfuran-3,4-dicarboxylic acid

Database IDs

• CAS Number: 54576-44-2
• MDL Number: MFCD06253869

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8030723
• LogD (pH = 7.4): -4.048711
• Log P: 0.6282185
• Molar Refractivity: 38.2335 cm^3
• Polarizability: 13.9034605 Å^3
• Polar Surface Area: 87.74 Å^2