1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one

• ChemBase ID: 8700
• Molecular Formular: C4HBr2F5O
• Molecular Mass: 319.850156
• Monoisotopic Mass: 317.83142975
• SMILES: O=C(C(C(F)(F)F)(F)F)C(Br)Br
• Canonical SMILES: BrC(C(=O)C(C(F)(F)F)(F)F)Br
• InChI: InChI=1S/C4HBr2F5O/c5-2(6)1(12)3(7,8)4(9,10)11/h2H
• InChIKey: OJSMVZNNJAOBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one
• IUPAC Traditional name: 1,1-dibromo-3,3,4,4,4-pentafluorobutan-2-one
• Synonyms: 1,1-Dibromo-3,3,4,4,4-pentafluoro-2-butanone; 1,1-Dibromo-3,3,4,4,4-pentafluorobutan-2-one 97%

Database IDs

• CAS Number: 203302-96-9
• MDL Number: MFCD00041448
• PubChem SID: 160972007
• PubChem CID: 2736784

CALCULATED PROPERTIES

• Acid pKa: 10.613153
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9498634
• LogD (pH = 7.4): 2.9496012
• Log P: 2.9498668
• Molar Refractivity: 37.482 cm^3
• Polarizability: 14.623898 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123°C
• Refractive Index: 1.398; 1.3983

Safety Information

• Storage Warning: Irritant; IRRITANT, LACHRYMATOR
• TSCA Listed: false

Product Information

• Purity: 85%