3,3-dibromo-1,1,1-trifluorobutan-2-one

• ChemBase ID: 97614
• Molecular Formular: C4H3Br2F3O
• Molecular Mass: 283.8692296
• Monoisotopic Mass: 281.85027338
• SMILES: BrC(C(=O)C(F)(F)F)(C)Br
• Canonical SMILES: O=C(C(Br)(Br)C)C(F)(F)F
• InChI: InChI=1S/C4H3Br2F3O/c1-3(5,6)2(10)4(7,8)9/h1H3
• InChIKey: PGSQEGOEFZQFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dibromo-1,1,1-trifluorobutan-2-one
• IUPAC Traditional name: 3,3-dibromo-1,1,1-trifluorobutan-2-one
• Synonyms: 3,3-Dibromo-2-oxo-1,1,1-trifluorobutane; 3,3-Dibromo-1,1,1-trifluorobutan-2-one

Database IDs

• CAS Number: 382-12-7
• PubChem SID: 162084210
• PubChem CID: 11832938

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.835869
• LogD (pH = 7.4): 2.835869
• Log P: 2.835869
• Molar Refractivity: 37.8175 cm^3
• Polarizability: 14.391143 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-125°C
• Refractive Index: 1.4302

Safety Information

• Storage Warning: Irritant