2-bromo-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 100209
• Molecular Formular: C9H5BrF4O
• Molecular Mass: 285.0330128
• Monoisotopic Mass: 283.94598966
• SMILES: O=C(c1cc(cc(c1)C(F)(F)F)F)CBr
• Canonical SMILES: BrCC(=O)c1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C9H5BrF4O/c10-4-8(15)5-1-6(9(12,13)14)3-7(11)2-5/h1-3H,4H2
• InChIKey: SQVOBBIFCRMZOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2-Bromo-3'-fluoro-5'-(trifluoromethyl)acetophenone; 3-Fluoro-5-(trifluoromethyl)phenacyl bromide 97%

Database IDs

• MDL Number: MFCD03094507
• PubChem SID: 162086511
• PubChem CID: 2778930

CALCULATED PROPERTIES

• Acid pKa: 15.127594
• 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: 18.275307 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-52°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold