ChemSpider 2D Image | 4,16a-Dibromoestrone | C18H20Br2O2

4,16a-Dibromoestrone

  • Molecular FormulaC18H20Br2O2
  • Average mass428.158 Da
  • Monoisotopic mass425.983002 Da
  • ChemSpider ID31046046

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(16α)-4,16-Dibrom-3-hydroxyestra-1,3,5(10)-trien-17-on [German] [ACD/IUPAC Name]
(16α)-4,16-Dibromo-3-hydroxyestra-1,3,5(10)-trien-17-one [ACD/IUPAC Name]
(16α)-4,16-Dibromo-3-hydroxyestra-1,3,5(10)-trién-17-one [French] [ACD/IUPAC Name]
4,16a-Dibromoestrone
81072-41-5 [RN]
Estra-1,3,5(10)-trien-17-one, 4,16-dibromo-3-hydroxy-, (16α)- [ACD/Index Name]
(8R,9S,13S,14S,16R)-4,16-dibromo-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
4,16??-dibromo estrone
4,16a-Dibromo Estrone
4,16α-dibromo estrone

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 489.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 249.8±28.7 °C
    Index of Refraction: 1.630
    Molar Refractivity: 93.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1420.34
    ACD/KOC (pH 5.5): 6280.58
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1351.76
    ACD/KOC (pH 7.4): 5977.34
    Polar Surface Area: 37 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 262.7±3.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement