ChemSpider 2D Image | (1S,8R,11R,12R)-(12-~2~H_1_)Tetracyclo[8.2.1.0~2,7~.0~8,11~]trideca-2,4,6-triene-1,8-dicarbonitrile | C15H11DN2

(1S,8R,11R,12R)-(12-2H1)Tetracyclo[8.2.1.02,7.08,11]trideca-2,4,6-triene-1,8-dicarbonitrile

  • Molecular FormulaC15H11DN2
  • Average mass221.275 Da
  • Monoisotopic mass221.106323 Da
  • ChemSpider ID8596488

  • defined stereocentres - 2 of 4 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1S,8R,11R,12R)-(12-2H1)Tetracyclo[8.2.1.02,7.08,11]trideca-2,4,6-trien-1,8-dicarbonitril [German] [ACD/IUPAC Name]
(1S,8R,11R,12R)-(12-2H1)Tetracyclo[8.2.1.02,7.08,11]trideca-2,4,6-triene-1,8-dicarbonitrile [ACD/IUPAC Name]
(1S,8R,11R,12R)-(12-2H1)Tétracyclo[8.2.1.02,7.08,11]tridéca-2,4,6-triène-1,8-dicarbonitrile [French] [ACD/IUPAC Name]
2,4-Methanocyclobuta[a]naphthalene-3-d-4,8b-dicarbonitrile, 1,2,2a,3-tetrahydro-, (2aR,3R,4S,8bR)- [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: 446.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 224.5±22.6 °C
Index of Refraction: 1.649
Molar Refractivity: 62.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.82
ACD/KOC (pH 5.5): 191.40
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.82
ACD/KOC (pH 7.4): 191.40
Polar Surface Area: 48 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 170.6±5.0 cm3

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