3-bromo-1,1,1-trifluorobutan-2-one

• ChemBase ID: 94301
• Molecular Formular: C4H4BrF3O
• Molecular Mass: 204.9731696
• Monoisotopic Mass: 203.93976141
• SMILES: FC(F)(F)C(=O)C(C)Br
• Canonical SMILES: CC(C(=O)C(F)(F)F)Br
• InChI: InChI=1S/C4H4BrF3O/c1-2(5)3(9)4(6,7)8/h2H,1H3
• InChIKey: MHSGADWWPRDQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,1,1-trifluorobutan-2-one
• IUPAC Traditional name: 3-bromo-1,1,1-trifluorobutan-2-one
• Synonyms: 3-Bromo-2-oxo-1,1,1-trifluorobutane; 3-Bromo-3-methyl-1,1,1-trifluoroacetone; 3-Bromo-1,1,1-trifluorobutan-2-one 95%

Database IDs

• CAS Number: 382-01-4
• MDL Number: MFCD00236599
• PubChem SID: 162080955
• PubChem CID: 2736410

CALCULATED PROPERTIES

• Acid pKa: 11.778725
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5302114
• LogD (pH = 7.4): 2.5301936
• Log P: 2.5302117
• Molar Refractivity: 29.4356 cm^3
• Polarizability: 11.133475 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93°C/748mm
• Density: 1.64

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive/Keep Cold