2-chloro-1-(3-fluorophenyl)ethan-1-one

• ChemBase ID: 169170
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: c1cc(cc(c1)C(=O)CCl)F
• Canonical SMILES: ClCC(=O)c1cccc(c1)F
• InChI: InChI=1S/C8H6ClFO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
• InChIKey: XGRNMEBMWPBPRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3-fluorophenyl)ethanone
• Synonyms: 2-Chloro-1-(3-fluorophenyl)ethanone; α-Chloro-3'-fluoroacetophenone; m-Fluorophenacyl Chloride; 3-Fluorophenacyl Chloride; 2-Chloro-5-fluoroacetophenone

Database IDs

• CAS Number: 2965-16-4; 53688-18-9
• PubChem SID: 162263302
• PubChem CID: 22248838

CALCULATED PROPERTIES

• Acid pKa: 15.130263
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2109392
• LogD (pH = 7.4): 2.2109392
• Log P: 2.2109392
• Molar Refractivity: 41.4304 cm^3
• Polarizability: 15.623036 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - F595180

3-Fluorophenacyl Chloride is 3-fluoro substituted α-chloro acetophenone used as a synthetic intermediate for neurologically active pharmaceutical compounds.

REFERENCES

• Nozawa, D. et al.: Bioorg. Med. Chem., 15, 1989 (2007)