3-(5-formylfuran-2-yl)benzoic acid

• ChemBase ID: 59053
• Molecular Formular: C12H8O4
• Molecular Mass: 216.18952
• Monoisotopic Mass: 216.04225874
• SMILES: o1c(ccc1c1cc(ccc1)C(=O)O)C=O
• Canonical SMILES: O=Cc1ccc(o1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H8O4/c13-7-10-4-5-11(16-10)8-2-1-3-9(6-8)12(14)15/h1-7H,(H,14,15)
• InChIKey: WOAXPFPTVKBPAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-formylfuran-2-yl)benzoic acid
• IUPAC Traditional name: 3-(5-formylfuran-2-yl)benzoic acid
• Synonyms: 3-(5-Formyl-2-furyl)benzoic acid; 3-(5-formylfuran-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD00454916
• PubChem SID: 162063816
• PubChem CID: 612216

CALCULATED PROPERTIES

• Acid pKa: 3.945801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40922236
• LogD (pH = 7.4): -1.218523
• Log P: 1.9708042
• Molar Refractivity: 57.3028 cm^3
• Polarizability: 22.374105 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false