2-bromo-1-(2,3-dichloro-6-fluorophenyl)ethan-1-one

• ChemBase ID: 96886
• Molecular Formular: C8H4BrCl2FO
• Molecular Mass: 285.9251632
• Monoisotopic Mass: 283.88066033
• SMILES: O=C(c1c(c(ccc1F)Cl)Cl)CBr
• Canonical SMILES: BrCC(=O)c1c(F)ccc(c1Cl)Cl
• InChI: InChI=1S/C8H4BrCl2FO/c9-3-6(13)7-5(12)2-1-4(10)8(7)11/h1-2H,3H2
• InChIKey: GJDPLKNLLDFOFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,3-dichloro-6-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,3-dichloro-6-fluorophenyl)ethanone
• Synonyms: 2,3-Dichloro-6-fluorophenacyl bromide

Database IDs

• MDL Number: MFCD07368755
• PubChem SID: 162083530
• PubChem CID: 2782784

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.090313
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6045237
• LogD (pH = 7.4): 3.6045237
• Log P: 3.6045237
• Molar Refractivity: 54.0235 cm^3
• Polarizability: 20.66682 Å^3
• Polar Surface Area: 17.07 Å^2

PROPERTIES

Physical Property

• Melting Point: 48-50°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory