ChemSpider 2D Image | 3-[(3,6-Dioxo-1,4-cyclohexadien-1-yl)ethynyl]benzonitrile | C15H7NO2

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

  • Molecular FormulaC15H7NO2
  • Average mass233.222 Da
  • Monoisotopic mass233.047684 Da
  • ChemSpider ID92417400

More details:

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

3-[(3,6-Dioxo-1,4-cyclohexadien-1-yl)ethinyl]benzonitril [German] [ACD/IUPAC Name]
3-[(3,6-Dioxo-1,4-cyclohexadien-1-yl)ethynyl]benzonitrile [ACD/IUPAC Name]
3-[(3,6-Dioxo-1,4-cyclohexadién-1-yl)éthynyl]benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-[2-(3,6-dioxo-1,4-cyclohexadien-1-yl)ethynyl]- [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: 403.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 197.9±28.7 °C
Index of Refraction: 1.648
Molar Refractivity: 64.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.70
ACD/KOC (pH 5.5): 413.16
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.70
ACD/KOC (pH 7.4): 413.16
Polar Surface Area: 58 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 65.5±5.0 dyne/cm
Molar Volume: 176.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement