5-ethoxyfuran-2-carboxylic acid

• ChemBase ID: 11394
• Molecular Formular: C7H8O4
• Molecular Mass: 156.13602
• Monoisotopic Mass: 156.04225874
• SMILES: c1(oc(cc1)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(o1)C(=O)O
• InChI: InChI=1S/C7H8O4/c1-2-10-6-4-3-5(11-6)7(8)9/h3-4H,2H2,1H3,(H,8,9)
• InChIKey: SALAWNGVJRQXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxyfuran-2-carboxylic acid
• IUPAC Traditional name: 5-ethoxyfuran-2-carboxylic acid
• Synonyms: 5-Ethoxyfuran-2-carboxylic acid; 5-ethoxy-2-furoic acid

Database IDs

• CAS Number: 115102-47-1
• MDL Number: MFCD03130315
• PubChem SID: 160974701
• PubChem CID: 771108

CALCULATED PROPERTIES

• Acid pKa: 3.1461902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3481696
• LogD (pH = 7.4): -2.4749346
• Log P: 0.9795031
• Molar Refractivity: 36.1702 cm^3
• Polarizability: 14.023136 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false