ChemSpider 2D Image | 3-(3,6-Dioxo-1,4-cyclohexadien-1-yl)benzonitrile | C13H7NO2

3-(3,6-Dioxo-1,4-cyclohexadien-1-yl)benzonitrile

  • Molecular FormulaC13H7NO2
  • Average mass209.200 Da
  • Monoisotopic mass209.047684 Da
  • ChemSpider ID74145429

More details:

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

3-(3,6-Dioxo-1,4-cyclohexadien-1-yl)benzonitril [German] [ACD/IUPAC Name]
3-(3,6-Dioxo-1,4-cyclohexadien-1-yl)benzonitrile [ACD/IUPAC Name]
3-(3,6-Dioxo-1,4-cyclohexadién-1-yl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-(3,6-dioxo-1,4-cyclohexadien-1-yl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 401.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 196.7±28.4 °C
Index of Refraction: 1.628
Molar Refractivity: 56.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.27
ACD/KOC (pH 5.5): 209.38
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.27
ACD/KOC (pH 7.4): 209.38
Polar Surface Area: 58 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 160.3±5.0 cm3

Click to predict properties on the Chemicalize site


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