4-(5-formylfuran-2-yl)benzoic acid

• ChemBase ID: 35853
• Molecular Formular: C12H8O4
• Molecular Mass: 216.18952
• Monoisotopic Mass: 216.04225874
• SMILES: c1(oc(cc1)C=O)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H8O4/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H,(H,14,15)
• InChIKey: LBIJVLPGGBXNPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-formylfuran-2-yl)benzoic acid
• IUPAC Traditional name: 4-(5-formylfuran-2-yl)benzoic acid
• Synonyms: 4-(5-formylfuran-2-yl)benzoic acid; 4-(5-Formyl-2-furyl)benzoic acid

Database IDs

• CAS Number: 39245-15-3
• MDL Number: MFCD00455087
• PubChem SID: 160999160
• PubChem CID: 612279

CALCULATED PROPERTIES

• Acid pKa: 3.8915627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3569754
• LogD (pH = 7.4): -1.2471256
• Log P: 1.9708042
• Molar Refractivity: 57.3028 cm^3
• Polarizability: 22.374964 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 313 - 315°C
• Hydrophobicity(logP): 2.581

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%