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

• ChemBase ID: 13108
• Molecular Formular: C13H11ClO3
• Molecular Mass: 250.67764
• Monoisotopic Mass: 250.03967189
• SMILES: c1cc(oc1c1ccc(cc1)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H11ClO3/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: FIXOHABRIXQDMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23589-02-8
• MDL Number: MFCD03110270
• PubChem SID: 160976415
• PubChem CID: 808119

CALCULATED PROPERTIES

• Acid pKa: 4.59889
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1797106
• LogD (pH = 7.4): 0.4037962
• Log P: 3.1311731
• Molar Refractivity: 64.33 cm^3
• Polarizability: 26.043419 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