2-bromo-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane

• ChemBase ID: 94179
• Molecular Formular: C6BrF13
• Molecular Mass: 398.9474416
• Monoisotopic Mass: 397.89757886
• SMILES: FC(C(C(F)(F)C(C(F)(F)F)(F)F)(C(F)(F)F)Br)(F)F
• Canonical SMILES: FC(C(C(C(C(F)(F)F)(C(F)(F)F)Br)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6BrF13/c7-1(4(12,13)14,5(15,16)17)2(8,9)3(10,11)6(18,19)20
• InChIKey: LMULIUNHVQIBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane
• IUPAC Traditional name: 2-bromo-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane
• Synonyms: 2-Bromoperfluoro(2-methylpentane); 2-Bromo-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane 97%

Database IDs

• CAS Number: 22528-67-2
• MDL Number: MFCD00077551
• PubChem SID: 162080834
• PubChem CID: 2736247

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.27162
• LogD (pH = 7.4): 5.27162
• Log P: 5.27162
• Molar Refractivity: 39.5419 cm^3
• Polarizability: 15.5145645 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 99-101°C

Safety Information

• Storage Warning: Irritant