2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]ethan-1-one

• ChemBase ID: 93295
• Molecular Formular: C9H6BrF3O3
• Molecular Mass: 299.0413496
• Monoisotopic Mass: 297.94524071
• SMILES: O=C(c1c(ccc(c1)OC(F)(F)F)O)CBr
• Canonical SMILES: BrCC(=O)c1cc(ccc1O)OC(F)(F)F
• InChI: InChI=1S/C9H6BrF3O3/c10-4-8(15)6-3-5(1-2-7(6)14)16-9(11,12)13/h1-3,14H,4H2
• InChIKey: NJRGGOMOECRQTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]ethanone
• Synonyms: 2-Bromo-2'-hydroxy-5'-(trifluoromethoxy)acetophenone; 2-Hydroxy-5-(trifluoromethoxy)phenacyl bromide

Database IDs

• MDL Number: MFCD07366522
• PubChem SID: 162079980
• PubChem CID: 2778139

CALCULATED PROPERTIES

• Acid pKa: 10.191599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.03127
• LogD (pH = 7.4): 4.0305824
• Log P: 4.0312786
• Molar Refractivity: 49.2487 cm^3
• Polarizability: 19.8652 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold