1,3,5-tribromo-1,6-dichloro-1,2,2,3,4,4,5,6,6-nonafluorohexane

• ChemBase ID: 7822
• Molecular Formular: C6Br3Cl2F9
• Molecular Mass: 553.6678288
• Monoisotopic Mass: 549.67834534
• SMILES: ClC(C(C(C(C(C(Cl)(F)Br)(F)F)(F)Br)(F)F)(F)Br)(F)F
• Canonical SMILES: FC(C(C(C(C(Br)(Cl)F)(F)F)(Br)F)(F)F)(C(Cl)(F)F)Br
• InChI: InChI=1S/C6Br3Cl2F9/c7-1(12,4(16,17)5(9,10)18)3(14,15)2(8,13)6(11,19)20
• InChIKey: QJQQQFAGKHFLNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tribromo-1,6-dichloro-1,2,2,3,4,4,5,6,6-nonafluorohexane
• IUPAC Traditional name: 1,3,5-tribromo-1,6-dichloro-1,2,2,3,4,4,5,6,6-nonafluorohexane
• Synonyms: 1,3,5-Tribromo-1,6-dichlorononafluorohexane; 1,6-Dichlorononafluoro-1,3,5-tribromohexane 97%

Database IDs

• CAS Number: 81059-82-7
• MDL Number: MFCD02093302
• PubChem SID: 160971129
• PubChem CID: 2776848

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.4055414
• LogD (pH = 7.4): 6.4055414
• Log P: 6.4055414
• Molar Refractivity: 64.3243 cm^3
• Polarizability: 25.344748 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false