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

• ChemBase ID: 12354
• Molecular Formular: C8H5ClF2O
• Molecular Mass: 190.5745064
• Monoisotopic Mass: 189.9996989
• SMILES: c1(ccc(c(c1)C(=O)CCl)F)F
• Canonical SMILES: Fc1ccc(cc1C(=O)CCl)F
• InChI: InChI=1S/C8H5ClF2O/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3H,4H2
• InChIKey: HJWDDTDVBUFTCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60468-36-2
• MDL Number: MFCD04115827
• PubChem SID: 160975661
• PubChem CID: 4989978

CALCULATED PROPERTIES

• Acid pKa: 14.306394
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.353641
• LogD (pH = 7.4): 2.353641
• Log P: 2.353641
• Molar Refractivity: 41.6468 cm^3
• Polarizability: 15.45076 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 98%