ChemSpider 2D Image | 8-(1-Azepanylmethyl)-3-(2-bromophenoxy)-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one | C23H21BrF3NO4

8-(1-Azepanylmethyl)-3-(2-bromophenoxy)-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one

  • Molecular FormulaC23H21BrF3NO4
  • Average mass512.316 Da
  • Monoisotopic mass511.060608 Da
  • ChemSpider ID4479828

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

4H-1-Benzopyran-4-one, 3-(2-bromophenoxy)-8-[(hexahydro-1H-azepin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)- [ACD/Index Name]
8-(1-Azepanylmethyl)-3-(2-bromophenoxy)-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one [ACD/IUPAC Name]
8-(1-Azépanylméthyl)-3-(2-bromophénoxy)-7-hydroxy-2-(trifluorométhyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
8-(1-Azepanylmethyl)-3-(2-bromphenoxy)-7-hydroxy-2-(trifluormethyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
8-(azepan-1-ylmethyl)-3-(2-bromophenoxy)-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one
441292-24-6 [RN]
8-(azaperhydroepinylmethyl)-3-(2-bromophenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
8-(azepan-1-ium-1-ylmethyl)-3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-olate
8-(azepan-1-ylmethyl)-3-(2-bromophenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
AC1NT1I0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0040398 [DBID]
UNM000000577001 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 539.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 280.3±30.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 114.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: 7.57
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 36.84
    ACD/KOC (pH 5.5): 90.82
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 78.68
    ACD/KOC (pH 7.4): 193.95
    Polar Surface Area: 59 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 334.4±3.0 cm3

    Click to predict properties on the Chemicalize site


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