ChemSpider 2D Image | 3-(Trifluoroacetyl)benzonitrile | C9H4F3NO

3-(Trifluoroacetyl)benzonitrile

  • Molecular FormulaC9H4F3NO
  • Average mass199.129 Da
  • Monoisotopic mass199.024506 Da
  • ChemSpider ID21401562

More details:

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

23568-85-6 [RN]
3-(2,2,2-Trifluoroacetyl)benzonitrile
3-(2,2,2-Trifluoroacétyl)benzonitrile [French] [ACD/IUPAC Name]
3-(Trifluoracetyl)benzonitril [German] [ACD/IUPAC Name]
3-(Trifluoroacetyl)benzonitrile [ACD/IUPAC Name]
Benzonitrile, 3-(2,2,2-trifluoroacetyl)- [ACD/Index Name]
[23568-85-6] [RN]
3-cyano-2,2,2-trifluoroacetophenone
3'-Cyano-2,2,2-trifluoroacetophenone
97%
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 246.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.3±3.0 kJ/mol
    Flash Point: 102.6±27.3 °C
    Index of Refraction: 1.474
    Molar Refractivity: 41.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.30
    ACD/KOC (pH 5.5): 209.77
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.30
    ACD/KOC (pH 7.4): 209.77
    Polar Surface Area: 41 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 37.1±5.0 dyne/cm
    Molar Volume: 146.0±5.0 cm3

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