5-(3-fluorophenyl)furan-2-carboxylic acid

• ChemBase ID: 93936
• Molecular Formular: C11H7FO3
• Molecular Mass: 206.1698832
• Monoisotopic Mass: 206.0379223
• SMILES: o1c(ccc1C(=O)O)c1cccc(c1)F
• Canonical SMILES: Fc1cccc(c1)c1ccc(o1)C(=O)O
• InChI: InChI=1S/C11H7FO3/c12-8-3-1-2-7(6-8)9-4-5-10(15-9)11(13)14/h1-6H,(H,13,14)
• InChIKey: ZFRKHCKKEAQDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(3-fluorophenyl)furan-2-carboxylic acid
• Synonyms: 5-(3-Fluorophenyl)-2-furoic acid

Database IDs

• CAS Number: 54022-97-8
• MDL Number: MFCD04039229
• PubChem SID: 162080591
• PubChem CID: 2782695

CALCULATED PROPERTIES

• Acid pKa: 3.1378944
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.06559508
• LogD (pH = 7.4): -1.0547395
• Log P: 2.4010038
• Molar Refractivity: 50.9352 cm^3
• Polarizability: 20.16252 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant