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

• ChemBase ID: 100571
• Molecular Formular: C9H6BrF3O2
• Molecular Mass: 283.0419496
• Monoisotopic Mass: 281.95032609
• SMILES: O=C(c1c(cc(cc1)O)C(F)(F)F)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1C(F)(F)F)O
• InChI: InChI=1S/C9H6BrF3O2/c10-4-8(15)6-2-1-5(14)3-7(6)9(11,12)13/h1-3,14H,4H2
• InChIKey: XGDKECCETITMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03094544
• PubChem SID: 162087742
• PubChem CID: 2778837

CALCULATED PROPERTIES

• Acid pKa: 7.3934345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.822539
• LogD (pH = 7.4): 2.5267859
• Log P: 2.8280156
• Molar Refractivity: 52.1521 cm^3
• Polarizability: 19.048044 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive