5-(2-fluorophenyl)furan-2-carboxylic acid

• ChemBase ID: 11281
• Molecular Formular: C11H7FO3
• Molecular Mass: 206.1698832
• Monoisotopic Mass: 206.0379223
• SMILES: c1cc(oc1c1c(cccc1)F)C(=O)O
• Canonical SMILES: Fc1ccccc1c1ccc(o1)C(=O)O
• InChI: InChI=1S/C11H7FO3/c12-8-4-2-1-3-7(8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
• InChIKey: GRMHOKHCKXBRIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2-fluorophenyl)furan-2-carboxylic acid
• Synonyms: 5-(2-fluorophenyl)furan-2-carboxylic acid; 5-(2-Fluoro-phenyl)-furan-2-carboxylic acid; 5-(2-Fluorophenyl)-2-furoic acid

Database IDs

• CAS Number: 353761-02-1
• MDL Number: MFCD02221394
• PubChem SID: 160974588
• PubChem CID: 736322

CALCULATED PROPERTIES

• Acid pKa: 3.1267228
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.05519134
• LogD (pH = 7.4): -1.0564648
• Log P: 2.4010038
• Molar Refractivity: 50.9352 cm^3
• Polarizability: 20.167007 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 3.322

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%