ChemSpider 2D Image | β-HBCD | C12H18Br6

β-HBCD

  • Molecular FormulaC12H18Br6
  • Average mass641.695 Da
  • Monoisotopic mass635.650818 Da
  • ChemSpider ID21188921

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(-)-β-HBCD
(-)-β-Hexabromocyclododecane
(1R,2R,5R,6S,9R,10S)-1,2,5,6,9,10-Hexabromcyclododecan [German] [ACD/IUPAC Name]
(1R,2R,5R,6S,9R,10S)-1,2,5,6,9,10-Hexabromocyclododecane [ACD/IUPAC Name]
(1R,2R,5R,6S,9R,10S)-1,2,5,6,9,10-Hexabromocyclododécane [French] [ACD/IUPAC Name]
134237-51-7 [RN]
138257-18-8 [RN]
Cyclododecane, 1,2,5,6,9,10-hexabromo-, (1R,2R,5R,6S,9R,10S)- [ACD/Index Name]
β-HBCD
(1R,2R,5S,6R,9S,10R)-1,2,5,6,9,10-hexabromocyclododecane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

169IC4T62F [DBID]
7Q48Q7B14M [DBID]
UNII:169IC4T62F [DBID]
UNII:7Q48Q7B14M [DBID]
UNII-169IC4T62F [DBID]
UNII-7Q48Q7B14M [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 2.1±0.1 g/cm3
    Boiling Point: 505.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 249.5±24.8 °C
    Index of Refraction: 1.598
    Molar Refractivity: 102.1±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 2
    ACD/LogP: 6.63
    ACD/LogD (pH 5.5): 6.41
    ACD/BCF (pH 5.5): 43530.96
    ACD/KOC (pH 5.5): 72783.73
    ACD/LogD (pH 7.4): 6.41
    ACD/BCF (pH 7.4): 43530.96
    ACD/KOC (pH 7.4): 72783.73
    Polar Surface Area: 0 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 299.0±3.0 cm3

    Click to predict properties on the Chemicalize site


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