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

• ChemBase ID: 70294
• Molecular Formular: C9H6BrF3O2
• Molecular Mass: 283.0419496
• Monoisotopic Mass: 281.95032609
• SMILES: C(=O)(CBr)c1cc(ccc1)OC(F)(F)F
• Canonical SMILES: BrCC(=O)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C9H6BrF3O2/c10-5-8(14)6-2-1-3-7(4-6)15-9(11,12)13/h1-4H,5H2
• InChIKey: QUKYVVGHLJGVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[3-(trifluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[3-(trifluoromethoxy)phenyl]ethanone
• Synonyms: 2-Bromo-3'-trifluoromethoxyacetophenone; 2-Bromo-3'-(trifluoromethoxy)acetophenone; 2-Bromo-1-[3-(trifluoromethoxy)phenyl]ethan-1-one; 3-(Trifluoromethoxy)phenacyl bromide 97%

Database IDs

• CAS Number: 237386-01-5
• MDL Number: MFCD03094425
• PubChem SID: 162036017
• PubChem CID: 2778687

CALCULATED PROPERTIES

• Acid pKa: 15.315326
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.684844
• LogD (pH = 7.4): 3.684844
• Log P: 3.684844
• Molar Refractivity: 47.2678 cm^3
• Polarizability: 19.122442 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%