5-(4-acetylphenyl)furan-2-carboxylic acid

• ChemBase ID: 234169
• Molecular Formular: C13H10O4
• Molecular Mass: 230.2161
• Monoisotopic Mass: 230.0579088
• SMILES: o1c(ccc1c1ccc(C(=O)C)cc1)C(=O)O
• Canonical SMILES: CC(=O)c1ccc(cc1)c1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H10O4/c1-8(14)9-2-4-10(5-3-9)11-6-7-12(17-11)13(15)16/h2-7H,1H3,(H,15,16)
• InChIKey: LDTWCUABWGGMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-acetylphenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-acetylphenyl)furan-2-carboxylic acid
• Synonyms: 5-(4-acetylphenyl)-2-furoic acid

Database IDs

• CAS Number: 52938-95-1
• MDL Number: MFCD06336112
• PubChem SID: 164290079
• PubChem CID: 2118136

CALCULATED PROPERTIES

• Acid pKa: 3.138375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5190114
• LogD (pH = 7.4): -1.6397189
• Log P: 1.8159493
• Molar Refractivity: 61.1216 cm^3
• Polarizability: 24.215134 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.651

Product Information

• Purity: 95%