ChemSpider 2D Image | 3,4-Bis(methylsulfonyl)benzonitrile | C9H9NO4S2

3,4-Bis(methylsulfonyl)benzonitrile

  • Molecular FormulaC9H9NO4S2
  • Average mass259.302 Da
  • Monoisotopic mass258.997284 Da
  • ChemSpider ID23361470

More details:

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

3,4-Bis(methylsulfonyl)benzonitril [German] [ACD/IUPAC Name]
3,4-Bis(methylsulfonyl)benzonitrile [ACD/IUPAC Name]
3,4-Bis(méthylsulfonyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3,4-bis(methylsulfonyl)- [ACD/Index Name]
1208406-84-1 [RN]
3,4-Bis(methylsulphonyl)benzonitrile
3,4-Dimethanesulfonylbenzonitrile
MFCD12922829 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 551.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 287.2±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 58.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.69
    ACD/LogD (pH 5.5): 0.32
    ACD/BCF (pH 5.5): 1.02
    ACD/KOC (pH 5.5): 35.39
    ACD/LogD (pH 7.4): 0.32
    ACD/BCF (pH 7.4): 1.02
    ACD/KOC (pH 7.4): 35.39
    Polar Surface Area: 109 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 65.4±5.0 dyne/cm
    Molar Volume: 171.9±5.0 cm3

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