1-(4,5-dichloro-2-fluorophenyl)ethan-1-one

• ChemBase ID: 97626
• Molecular Formular: C8H5Cl2FO
• Molecular Mass: 207.0291032
• Monoisotopic Mass: 205.97014836
• SMILES: O=C(c1c(cc(c(c1)Cl)Cl)F)C
• Canonical SMILES: CC(=O)c1cc(Cl)c(cc1F)Cl
• InChI: InChI=1S/C8H5Cl2FO/c1-4(12)5-2-6(9)7(10)3-8(5)11/h2-3H,1H3
• InChIKey: NLCLBCVKLGWCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dichloro-2-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4,5-dichloro-2-fluorophenyl)ethanone
• Synonyms: 1-(4,5-Dichloro-2-fluorophenyl)ethan-1-one; 4',5'-Dichloro-2'-fluoroacetophenone 99%

Database IDs

• PubChem SID: 162104961
• PubChem CID: 53395647

CALCULATED PROPERTIES

• Acid pKa: 15.13541
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8816845
• LogD (pH = 7.4): 2.8816845
• Log P: 2.8816845
• Molar Refractivity: 46.2868 cm^3
• Polarizability: 17.66258 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44°C

Safety Information

• Storage Warning: Harmful/Irritant