ChemSpider 2D Image | (6aS,8R,9S)-8-Chloro-6,6,9-trimethyl-9-vinyl-5,6,6a,7,8,9-hexahydroindeno[2,1-b]indole-10-carbonitrile | C21H21ClN2

(6aS,8R,9S)-8-Chloro-6,6,9-trimethyl-9-vinyl-5,6,6a,7,8,9-hexahydroindeno[2,1-b]indole-10-carbonitrile

  • Molecular FormulaC21H21ClN2
  • Average mass336.858 Da
  • Monoisotopic mass336.139313 Da
  • ChemSpider ID28289716

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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(6aS,8R,9S)-8-Chlor-6,6,9-trimethyl-9-vinyl-5,6,6a,7,8,9-hexahydroindeno[2,1-b]indol-10-carbonitril [German] [ACD/IUPAC Name]
(6aS,8R,9S)-8-Chloro-6,6,9-trimethyl-9-vinyl-5,6,6a,7,8,9-hexahydroindeno[2,1-b]indole-10-carbonitrile [ACD/IUPAC Name]
(6aS,8R,9S)-8-Chloro-6,6,9-triméthyl-9-vinyl-5,6,6a,7,8,9-hexahydroindéno[2,1-b]indole-10-carbonitrile [French] [ACD/IUPAC Name]
Indeno[2,1-b]indole-10-carbonitrile, 8-chloro-9-ethenyl-5,6,6a,7,8,9-hexahydro-6,6,9-trimethyl-, (6aS,8R,9S)- [ACD/Index Name]
12-epi-fischerindole I nitrile

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

Density: 1.2±0.1 g/cm3
Boiling Point: 515.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.4±30.1 °C
Index of Refraction: 1.638
Molar Refractivity: 98.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33871.23
ACD/KOC (pH 5.5): 60818.70
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 33871.23
ACD/KOC (pH 7.4): 60818.70
Polar Surface Area: 40 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 273.5±5.0 cm3

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