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

• ChemBase ID: 93745
• Molecular Formular: C8H5BrF2O
• Molecular Mass: 235.0255064
• Monoisotopic Mass: 233.94918322
• SMILES: O=C(c1cccc(c1F)F)CBr
• Canonical SMILES: Fc1c(cccc1F)C(=O)CBr
• InChI: InChI=1S/C8H5BrF2O/c9-4-7(12)5-2-1-3-6(10)8(5)11/h1-3H,4H2
• InChIKey: ZXANJKYIJPMTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886762-77-2
• MDL Number: MFCD07368687
• PubChem SID: 162080411
• PubChem CID: 2783167

CALCULATED PROPERTIES

• Acid pKa: 14.479433
• 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: 16.528324 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