5-formylfuran-2-carboxylic acid

• ChemBase ID: 169389
• Molecular Formular: C6H4O4
• Molecular Mass: 140.09356
• Monoisotopic Mass: 140.01095861
• SMILES: c1(ccc(o1)C=O)C(=O)O
• Canonical SMILES: O=Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)
• InChIKey: SHNRXUWGUKDPMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formylfuran-2-carboxylic acid
• IUPAC Traditional name: 5-formylfuran-2-carboxylic acid
• Synonyms: 5-Carboxyfurfuraldehyde; 5-Formyl-2-furoic Acid; 5-Carboxyfurfural; 5-Formylfuran-2-carboxylic Acid

Database IDs

• CAS Number: 13529-17-4
• PubChem SID: 162263521
• PubChem CID: 2793719

CALCULATED PROPERTIES

• Acid pKa: 3.0887005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0575175
• LogD (pH = 7.4): -3.139487
• Log P: 0.32357883
• Molar Refractivity: 32.1666 cm^3
• Polarizability: 11.624432 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol
• Apperance: Tan Solid
• Melting Point: >155°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer