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

• ChemBase ID: 169169
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: c1ccc(c(c1)C(=O)CCl)F
• Canonical SMILES: ClCC(=O)c1ccccc1F
• InChI: InChI=1S/C8H6ClFO/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5H2
• InChIKey: XIRBMNOJVJCHTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2-fluorophenyl)ethanone
• Synonyms: 2-Chloro-1-(2-fluorophenyl)ethanone; 2-Fluorophenylacetyl Chloride; o-Fluorophenacyl Chloride; 2-Fluorophenacyl Chloride

Database IDs

• CAS Number: 53688-17-8
• PubChem SID: 162263301
• PubChem CID: 15379724

CALCULATED PROPERTIES

• Acid pKa: 14.559627
• 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: 15.6244135 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F595175

2-Fluorophenacyl Chloride is 2-fluoro substituted α-chloro acetophenone used as a synthetic intermediate for neurologically active pharmaceutical compounds.