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

• ChemBase ID: 99275
• Molecular Formular: C8H5Br2FO
• Molecular Mass: 295.9311032
• Monoisotopic Mass: 293.869117
• SMILES: O=C(c1c(cc(cc1)F)Br)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1Br)F
• InChI: InChI=1S/C8H5Br2FO/c9-4-8(12)6-2-1-5(11)3-7(6)10/h1-3H,4H2
• InChIKey: AIGCKWMUTQKRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 594810-90-9
• MDL Number: MFCD11847026
• PubChem SID: 162085557
• PubChem CID: 21864948

CALCULATED PROPERTIES

• Acid pKa: 15.145066
• 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: 19.774824 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory