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

• ChemBase ID: 99390
• Molecular Formular: C6H2Br3F9
• Molecular Mass: 484.7777088
• Monoisotopic Mass: 481.75629004
• SMILES: BrCC(C(C(C(F)(F)C(F)(F)F)(F)F)(F)F)(Br)Br
• Canonical SMILES: BrCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(Br)Br
• InChI: InChI=1S/C6H2Br3F9/c7-1-2(8,9)3(10,11)4(12,13)5(14,15)6(16,17)18/h1H2
• InChIKey: LEHFCMSFGKMRKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,6-tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane
• IUPAC Traditional name: 5,5,6-tribromo-1,1,1,2,2,3,3,4,4-nonafluorohexane
• Synonyms: 1H,1H-Nonafluoro-1,2,2-tribromohexane; 1,1,2-Tribromo-1-(nonafluorobutyl)ethane 97%

Database IDs

• CAS Number: 59665-24-6
• MDL Number: MFCD00077595
• PubChem SID: 162085658
• PubChem CID: 2776850

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5686502
• LogD (pH = 7.4): 5.5686502
• Log P: 5.5686502
• Molar Refractivity: 53.8881 cm^3
• Polarizability: 21.365345 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 97°C/2.5mm
• Density: 2.275
• Refractive Index: 1.42

Safety Information

• Storage Warning: Irritant