2-bromo-1-(3,5-difluorophenyl)ethan-1-one

• ChemBase ID: 97405
• Molecular Formular: C8H5BrF2O
• Molecular Mass: 235.0255064
• Monoisotopic Mass: 233.94918322
• SMILES: O=C(c1cc(cc(c1)F)F)CBr
• Canonical SMILES: BrCC(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C8H5BrF2O/c9-4-8(12)5-1-6(10)3-7(11)2-5/h1-3H,4H2
• InChIKey: CJEGSZFRYLCTLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3,5-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3,5-difluorophenyl)ethanone
• Synonyms: 3,5-Difluorophenacyl bromide 98%; 2-Bromo-3',5'-difluoroacetophenone

Database IDs

• CAS Number: 220607-75-0
• MDL Number: MFCD03094245
• PubChem SID: 162084012
• PubChem CID: 2778331

CALCULATED PROPERTIES

• Acid pKa: 15.02578
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5391362
• LogD (pH = 7.4): 2.5391362
• Log P: 2.5391362
• Molar Refractivity: 44.6303 cm^3
• Polarizability: 16.528912 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Flammable/Lachrymatory/Light Sensitive/Store under Argon/Keep Cold