furan-2,3-dicarboxylic acid

• ChemBase ID: 800844
• Molecular Formular: C6H4O5
• Molecular Mass: 156.09296
• Monoisotopic Mass: 156.00587323
• SMILES: o1c(c(cc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1occc1C(=O)O
• InChI: InChI=1S/C6H4O5/c7-5(8)3-1-2-11-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)
• InChIKey: DNXDYHALMANNEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2,3-dicarboxylic acid
• IUPAC Traditional name: furan-2,3-dicarboxylic acid
• Synonyms: Furan-2,3-dicarboxylic acid

Database IDs

• CAS Number: 4282-24-0

CALCULATED PROPERTIES

• Acid pKa: 3.3952756
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0214515
• LogD (pH = 7.4): -4.91066
• Log P: 0.34865826
• Molar Refractivity: 32.9613 cm^3
• Polarizability: 12.18497 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%