1-(4-chloro-2,5-difluorophenyl)ethan-1-one

• ChemBase ID: 6651
• Molecular Formular: C8H5ClF2O
• Molecular Mass: 190.5745064
• Monoisotopic Mass: 189.9996989
• SMILES: c1(c(cc(c(c1)C(=O)C)F)Cl)F
• Canonical SMILES: Fc1cc(C(=O)C)c(cc1Cl)F
• InChI: InChI=1S/C8H5ClF2O/c1-4(12)5-2-8(11)6(9)3-7(5)10/h2-3H,1H3
• InChIKey: XLBICEUZJHYFQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2,5-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-chloro-2,5-difluorophenyl)ethanone
• Synonyms: 4'-Chloro-2',5'-difluoroacetophenone; 1-(4-Chloro-2,5-difluorophenyl)ethan-1-one; 4'-Chloro-2',5'-difluoroacetophenone 97%

Database IDs

• CAS Number: 655-12-9
• MDL Number: MFCD00068247
• PubChem SID: 160969958
• PubChem CID: 600151

CALCULATED PROPERTIES

• Acid pKa: 15.054745
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.420342
• LogD (pH = 7.4): 2.420342
• Log P: 2.420342
• Molar Refractivity: 41.6984 cm^3
• Polarizability: 15.522686 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90°C/5mm; 90-92°C/5mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%