1-bromo-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane

• ChemBase ID: 94264
• Molecular Formular: C6HBrF12
• Molecular Mass: 380.9569784
• Monoisotopic Mass: 379.90700067
• SMILES: BrC(C(C(C(F)(F)C(C(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(Br)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C6HBrF12/c7-6(18,19)5(16,17)4(14,15)3(12,13)2(10,11)1(8)9/h1H
• InChIKey: POJDLLAQCVDMMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane
• IUPAC Traditional name: 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane
• Synonyms: 1H-6-Bromoperfluorohexane, tech.

Database IDs

• CAS Number: 355-36-2
• MDL Number: MFCD00153081
• PubChem SID: 162080919
• PubChem CID: 2736358

CALCULATED PROPERTIES

• Acid pKa: 19.786766
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7525873
• LogD (pH = 7.4): 4.7525873
• Log P: 4.7525873
• Molar Refractivity: 38.2948 cm^3
• Polarizability: 15.337758 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.3115

Safety Information

• Storage Warning: Irritant