1-[5-(3-chloro-4-fluorophenyl)furan-2-yl]ethan-1-one

• ChemBase ID: 101573
• Molecular Formular: C12H8ClFO2
• Molecular Mass: 238.6421232
• Monoisotopic Mass: 238.0196854
• SMILES: o1c(ccc1C(=O)C)c1cc(c(cc1)F)Cl
• Canonical SMILES: CC(=O)c1ccc(o1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C12H8ClFO2/c1-7(15)11-4-5-12(16-11)8-2-3-10(14)9(13)6-8/h2-6H,1H3
• InChIKey: IMBPCIDPUAANCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(3-chloro-4-fluorophenyl)furan-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(3-chloro-4-fluorophenyl)furan-2-yl]ethanone
• Synonyms: 1-[5-(3-chloro-4-fluorophenyl)-2-furyl]ethan-1-one

Database IDs

• CAS Number: 671192-09-9
• MDL Number: MFCD00099647
• PubChem SID: 162088852
• PubChem CID: 2806159

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• LogD (pH = 7.4): 2.905113
• Log P: 2.905113
• Molar Refractivity: 58.8866 cm^3
• Polarizability: 23.456705 Å^3
• Polar Surface Area: 30.21 Å^2
• Acid pKa: 14.490101
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.905113

PROPERTIES

Product Information

• Purity: 95%