4-fluoro-2-(furan-3-amido)benzoic acid

• ChemBase ID: 258928
• Molecular Formular: C12H8FNO4
• Molecular Mass: 249.1946232
• Monoisotopic Mass: 249.04373596
• SMILES: c1(c(NC(=O)c2cocc2)cc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)c1ccoc1)C(=O)O
• InChI: InChI=1S/C12H8FNO4/c13-8-1-2-9(12(16)17)10(5-8)14-11(15)7-3-4-18-6-7/h1-6H,(H,14,15)(H,16,17)
• InChIKey: FQCVFLREJNHLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(furan-3-amido)benzoic acid
• IUPAC Traditional name: 4-fluoro-2-(furan-3-amido)benzoic acid
• Synonyms: 4-fluoro-2-(furan-3-amido)benzoic acid

Database IDs

• MDL Number: MFCD09732652
• PubChem SID: 164314838
• PubChem CID: 16785916

CALCULATED PROPERTIES

• Acid pKa: 3.701068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8578971
• LogD (pH = 7.4): -0.64978254
• Log P: 2.6556609
• Molar Refractivity: 61.5775 cm^3
• Polarizability: 21.98278 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 2.662

Product Information

• Purity: 95%