1,1,1,3,5,6-hexachloro-2,2,3,4,4,5,6,6-octafluorohexane

• ChemBase ID: 97433
• Molecular Formular: C6Cl6F8
• Molecular Mass: 436.7694256
• Monoisotopic Mass: 433.80034184
• SMILES: ClC(C(C(Cl)(F)C(F)(F)C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)Cl
• Canonical SMILES: FC(C(C(C(C(Cl)(Cl)Cl)(F)F)(Cl)F)(F)F)(C(Cl)(F)F)Cl
• InChI: InChI=1S/C6Cl6F8/c7-1(13,4(17,18)5(9,10)11)3(15,16)2(8,14)6(12,19)20
• InChIKey: ZUBPFQXYAINABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,5,6-hexachloro-2,2,3,4,4,5,6,6-octafluorohexane
• IUPAC Traditional name: 1,1,1,3,5,6-hexachloro-2,2,3,4,4,5,6,6-octafluorohexane
• Synonyms: 1,1,1,3,5,6-Hexachlorooctafluorohexane 97%

Database IDs

• CAS Number: 2106-32-3
• MDL Number: MFCD00236125
• PubChem SID: 162084040
• PubChem CID: 2774955

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.577889
• LogD (pH = 7.4): 6.577889
• Log P: 6.577889
• Molar Refractivity: 60.7174 cm^3
• Polarizability: 23.325962 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 130°C/50mm
• Density: 1.873
• Refractive Index: 1.421

Safety Information

• Storage Warning: Irritant