1-[2-bromo-3-(trifluoromethoxy)phenyl]ethan-1-one

• ChemBase ID: 287746
• Molecular Formular: C9H6BrF3O2
• Molecular Mass: 283.0419496
• Monoisotopic Mass: 281.95032609
• SMILES: CC(=O)c1cccc(OC(F)(F)F)c1Br
• Canonical SMILES: CC(=O)c1cccc(c1Br)OC(F)(F)F
• InChI: InChI=1S/C9H6BrF3O2/c1-5(14)6-3-2-4-7(8(6)10)15-9(11,12)13/h2-4H,1H3
• InChIKey: VMJGIKMRJDKJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-bromo-3-(trifluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-bromo-3-(trifluoromethoxy)phenyl]ethanone
• Synonyms: 1-(2-Bromo-3-(trifluoromethoxy)phenyl)ethanone

Database IDs

• PubChem SID: 180673277
• PubChem CID: 71748344

CALCULATED PROPERTIES

• Acid pKa: 15.503195
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7307575
• LogD (pH = 7.4): 3.7307575
• Log P: 3.7307575
• Molar Refractivity: 47.1539 cm^3
• Polarizability: 19.21005 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%