3-(4-fluorophenyl)furan-2-carboxylic acid

• ChemBase ID: 242752
• Molecular Formular: C11H7FO3
• Molecular Mass: 206.1698832
• Monoisotopic Mass: 206.0379223
• SMILES: c1(c(c2ccc(cc2)F)cco1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1ccoc1C(=O)O
• InChI: InChI=1S/C11H7FO3/c12-8-3-1-7(2-4-8)9-5-6-15-10(9)11(13)14/h1-6H,(H,13,14)
• InChIKey: AAKFSKGDIRKILO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)furan-2-carboxylic acid
• Synonyms: 3-(4-fluorophenyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD22566089
• PubChem SID: 164298662
• PubChem CID: 19874616

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.0902677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.101356424
• LogD (pH = 7.4): -0.9818407
• Log P: 2.4810026
• Molar Refractivity: 51.0577 cm^3
• Polarizability: 20.159113 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.312

Product Information

• Purity: 95%