3-[5-(4-fluorophenyl)furan-2-yl]propanoic acid

• ChemBase ID: 13110
• Molecular Formular: C13H11FO3
• Molecular Mass: 234.2230432
• Monoisotopic Mass: 234.06922243
• SMILES: c1c(ccc(c1)c1oc(cc1)CCC(=O)O)F
• Canonical SMILES: OC(=O)CCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C13H11FO3/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-5,7H,6,8H2,(H,15,16)
• InChIKey: PEMSGNPALUHKCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-fluorophenyl)furan-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(4-fluorophenyl)furan-2-yl]propanoic acid
• Synonyms: 3-[5-(4-Fluoro-phenyl)-furan-2-yl]-propionic acid

Database IDs

• CAS Number: 23589-03-9
• MDL Number: MFCD03119605
• PubChem SID: 160976417
• PubChem CID: 798096

CALCULATED PROPERTIES

• Acid pKa: 4.469728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6022056
• LogD (pH = 7.4): -0.16346706
• Log P: 2.6698303
• Molar Refractivity: 59.7416 cm^3
• Polarizability: 23.840681 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false