2-bromo-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 100205
• Molecular Formular: C9H5BrF4O
• Molecular Mass: 285.0330128
• Monoisotopic Mass: 283.94598966
• SMILES: O=C(c1c(cccc1C(F)(F)F)F)CBr
• Canonical SMILES: BrCC(=O)c1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C9H5BrF4O/c10-4-7(15)8-5(9(12,13)14)2-1-3-6(8)11/h1-3H,4H2
• InChIKey: DMNJIOWQNVZGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2-Bromo-2'-fluoro-6'-(trifluoromethyl)acetophenone; 2-Fluoro-6-(trifluoromethyl)phenacyl bromide

Database IDs

• MDL Number: MFCD03094503
• PubChem SID: 162086281
• PubChem CID: 2778778

CALCULATED PROPERTIES

• Acid pKa: 14.168999
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.274283
• LogD (pH = 7.4): 3.2742827
• Log P: 3.274283
• Molar Refractivity: 50.3876 cm^3
• Polarizability: 18.277472 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory/Light Sensitive/Keep Cold