1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane

• ChemBase ID: 6753
• Molecular Formular: C6Cl5F9
• Molecular Mass: 420.3148288
• Monoisotopic Mass: 417.82989238
• SMILES: C(C(C(C(F)(C(C(Cl)(F)Cl)(F)F)Cl)(F)F)(F)Cl)(Cl)(F)F
• Canonical SMILES: FC(C(C(C(C(Cl)(Cl)F)(F)F)(Cl)F)(F)F)(C(Cl)(F)F)Cl
• InChI: InChI=1S/C6Cl5F9/c7-1(12,4(16,17)5(9,10)18)3(14,15)2(8,13)6(11,19)20
• InChIKey: DVAVTWDOWVBESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane
• IUPAC Traditional name: 1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane
• Synonyms: 1,1,3,5,6-Pentachlorononafluorohexane; Nonafluoro-1,1,3,5,6-pentachlorohexane; 1,1,3,5,6-Pentachlorononafluorohexane 98%

Database IDs

• CAS Number: 307-26-6
• MDL Number: MFCD00155908
• PubChem SID: 160970060
• PubChem CID: 520490

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.3712025
• LogD (pH = 7.4): 6.3712025
• Log P: 6.3712025
• Molar Refractivity: 55.8826 cm^3
• Polarizability: 21.4479 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 203°C
• Flash Point: none°C
• Density: 1.827
• Refractive Index: 1.394

Safety Information

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

Product Information

• Purity: 98%