2-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 100210
• Molecular Formular: C9H5BrF4O
• Molecular Mass: 285.0330128
• Monoisotopic Mass: 283.94598966
• SMILES: O=C(c1c(cc(cc1)F)C(F)(F)F)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C9H5BrF4O/c10-4-8(15)6-2-1-5(11)3-7(6)9(12,13)14/h1-3H,4H2
• InChIKey: UODSLDBFTFFTRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03094508
• PubChem SID: 162086432
• PubChem CID: 2778785

CALCULATED PROPERTIES

• Acid pKa: 15.026123
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.274283
• LogD (pH = 7.4): 3.274283
• Log P: 3.274283
• Molar Refractivity: 50.3876 cm^3
• Polarizability: 18.275682 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-64°C/0.06mm

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold/Store under Argon