5-formylfuran-3-carboxylic acid

• ChemBase ID: 274998
• Molecular Formular: C6H4O4
• Molecular Mass: 140.09356
• Monoisotopic Mass: 140.01095861
• SMILES: c1(cc(oc1)C=O)C(=O)O
• Canonical SMILES: O=Cc1occ(c1)C(=O)O
• InChI: InChI=1S/C6H4O4/c7-2-5-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)
• InChIKey: IRYKMSRWDXXLJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formylfuran-3-carboxylic acid
• IUPAC Traditional name: 5-formylfuran-3-carboxylic acid
• Synonyms: 5-formylfuran-3-carboxylic acid

Database IDs

• MDL Number: MFCD18817987
• PubChem SID: 164330908
• PubChem CID: 22323783

CALCULATED PROPERTIES

• Acid pKa: 4.2923174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82815987
• LogD (pH = 7.4): -2.564996
• Log P: 0.40357772
• Molar Refractivity: 32.2891 cm^3
• Polarizability: 11.621262 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.758

Product Information

• Purity: 95%