5-methoxyfuran-2-carboxylic acid

• ChemBase ID: 13009
• Molecular Formular: C6H6O4
• Molecular Mass: 142.10944
• Monoisotopic Mass: 142.02660867
• SMILES: c1cc(oc1OC)C(=O)O
• Canonical SMILES: COc1ccc(o1)C(=O)O
• InChI: InChI=1S/C6H6O4/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H,7,8)
• InChIKey: YKFIGGAALSZSJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxyfuran-2-carboxylic acid
• IUPAC Traditional name: 5-methoxyfuran-2-carboxylic acid
• Synonyms: 5-methoxy-2-furoic acid; 5-Methoxy-furan-2-carboxylic acid

Database IDs

• CAS Number: 94084-62-5
• MDL Number: MFCD02736493
• PubChem SID: 160976316
• PubChem CID: 771107

CALCULATED PROPERTIES

• Acid pKa: 3.1468117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7043978
• LogD (pH = 7.4): -2.8316438
• Log P: 0.6226951
• Molar Refractivity: 31.4216 cm^3
• Polarizability: 12.2159395 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false