ChemSpider 2D Image | Diethyl (3S,3aR,9aS)-3-(2,3-dichlorophenyl)-4,9-dioxo-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole-1,1-dicarboxylate | C24H21Cl2NO6

Diethyl (3S,3aR,9aS)-3-(2,3-dichlorophenyl)-4,9-dioxo-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole-1,1-dicarboxylate

  • Molecular FormulaC24H21Cl2NO6
  • Average mass490.333 Da
  • Monoisotopic mass489.074585 Da
  • ChemSpider ID30653176

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,3aR,9aS)-3-(2,3-Dichlorophényl)-4,9-dioxo-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole-1,1-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
1H-Benz[f]isoindole-1,1-dicarboxylic acid, 3-(2,3-dichlorophenyl)-2,3,3a,4,9,9a-hexahydro-4,9-dioxo-, diethyl ester, (3S,3aR,9aS)- [ACD/Index Name]
Diethyl (3S,3aR,9aS)-3-(2,3-dichlorophenyl)-4,9-dioxo-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole-1,1-dicarboxylate [ACD/IUPAC Name]
Diethyl-(3S,3aR,9aS)-3-(2,3-dichlorphenyl)-4,9-dioxo-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-1,1-dicarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 594.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.2±30.1 °C
Index of Refraction: 1.588
Molar Refractivity: 119.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7581.58
ACD/KOC (pH 5.5): 20795.50
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7627.41
ACD/KOC (pH 7.4): 20921.21
Polar Surface Area: 99 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 354.3±3.0 cm3

Click to predict properties on the Chemicalize site


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