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

• ChemBase ID: 250596
• Molecular Formular: C13H11FO3
• Molecular Mass: 234.2230432
• Monoisotopic Mass: 234.06922243
• SMILES: c1(oc(cc1)CCC(=O)O)c1c(F)cccc1
• Canonical SMILES: OC(=O)CCc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C13H11FO3/c14-11-4-2-1-3-10(11)12-7-5-9(17-12)6-8-13(15)16/h1-5,7H,6,8H2,(H,15,16)
• InChIKey: KUMBITMQUAOMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid
• Synonyms: 3-[5-(2-fluorophenyl)-2-furyl]propanoic acid

Database IDs

• CAS Number: 24090-21-9
• MDL Number: MFCD07355754
• PubChem SID: 164306506
• PubChem CID: 7131276

CALCULATED PROPERTIES

• Acid pKa: 4.5830255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7042831
• LogD (pH = 7.4): -0.07084897
• Log P: 2.6698303
• Molar Refractivity: 59.7416 cm^3
• Polarizability: 23.847868 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 3.32

Product Information

• Purity: 95%