2-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 100575
• Molecular Formular: C10H8BrF3O2
• Molecular Mass: 297.0685296
• Monoisotopic Mass: 295.96597616
• SMILES: O=C(c1cc(c(cc1)OC)C(F)(F)F)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)C(F)(F)F)OC
• InChI: InChI=1S/C10H8BrF3O2/c1-16-9-3-2-6(8(15)5-11)4-7(9)10(12,13)14/h2-4H,5H2,1H3
• InChIKey: USQADSVCNKYKRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2-Bromo-4'-methoxy-3'-(trifluoromethyl)acetophenone; 2-Bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethan-1-one; 5-(Bromoacetyl)-2-methoxybenzotrifluoride; 4-(Bromoacetyl)-2-(trifluoromethyl)anisole; 4-Methoxy-3-(trifluoromethyl)phenacyl bromide 97%

Database IDs

• MDL Number: MFCD03094546
• PubChem SID: 162087339
• PubChem CID: 2778932

CALCULATED PROPERTIES

• Acid pKa: 15.5557375
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9739096
• LogD (pH = 7.4): 2.9739096
• Log P: 2.9739096
• Molar Refractivity: 56.6344 cm^3
• Polarizability: 20.8647 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-72°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold/Store under Argon