2-bromo-1-(4-bromo-2-fluorophenyl)ethan-1-one

• ChemBase ID: 99342
• Molecular Formular: C8H5Br2FO
• Molecular Mass: 295.9311032
• Monoisotopic Mass: 293.869117
• SMILES: O=C(c1c(cc(cc1)Br)F)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1F)Br
• InChI: InChI=1S/C8H5Br2FO/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
• InChIKey: HDDUJSBRWLHLME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-bromo-2-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-bromo-2-fluorophenyl)ethanone
• Synonyms: 2,4'-Dibromo-2'-fluoroacetophenone; 2-Bromo-1-(4-bromo-2-fluorophenyl)ethan-1-one; 4-Bromo-2-fluorophenacyl bromide 98%

Database IDs

• PubChem SID: 162105261
• PubChem CID: 22121483

CALCULATED PROPERTIES

• Acid pKa: 14.650749
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.165187
• LogD (pH = 7.4): 3.165187
• Log P: 3.165187
• Molar Refractivity: 52.0367 cm^3
• Polarizability: 19.774109 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-80°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory