2-bromo-1-[2,4-difluoro-3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 99722
• Molecular Formular: C9H4BrF5O
• Molecular Mass: 303.023476
• Monoisotopic Mass: 301.93656785
• SMILES: Fc1c(ccc(c1C(F)(F)F)F)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c(c1F)C(F)(F)F)F
• InChI: InChI=1S/C9H4BrF5O/c10-3-6(16)4-1-2-5(11)7(8(4)12)9(13,14)15/h1-2H,3H2
• InChIKey: KWSCRQQYUIUGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[2,4-difluoro-3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[2,4-difluoro-3-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2-Bromo-2',4'-difluoro-3'-(trifluoromethyl)acetophenone; 2-Bromo-1-[2,4-difluoro-3-(trifluoromethyl)phenyl]ethan-1-one; 2,4-Difluoro-3-(trifluoromethyl)phenacyl bromide

Database IDs

• PubChem SID: 162105309
• PubChem CID: 45933769

CALCULATED PROPERTIES

• Acid pKa: 14.634336
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4169848
• LogD (pH = 7.4): 3.4169848
• Log P: 3.4169848
• Molar Refractivity: 50.604 cm^3
• Polarizability: 18.273346 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold