ChemSpider 2D Image | (1aS,5aR,9aR)-1,1-Dibromo-4,6,6,9a-tetramethyl-5a,6,7,8,9,9a-hexahydro-1H-benzo[a]cyclopropa[b][7]annulen-3(2H)-one | C16H22Br2O

(1aS,5aR,9aR)-1,1-Dibromo-4,6,6,9a-tetramethyl-5a,6,7,8,9,9a-hexahydro-1H-benzo[a]cyclopropa[b][7]annulen-3(2H)-one

  • Molecular FormulaC16H22Br2O
  • Average mass390.153 Da
  • Monoisotopic mass388.003723 Da
  • ChemSpider ID30658218

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1aS,5aR,9aR)-1,1-Dibrom-4,6,6,9a-tetramethyl-5a,6,7,8,9,9a-hexahydro-1H-benzo[a]cyclopropa[b][7]annulen-3(2H)-on [German] [ACD/IUPAC Name]
(1aS,5aR,9aR)-1,1-Dibromo-4,6,6,9a-tetramethyl-5a,6,7,8,9,9a-hexahydro-1H-benzo[a]cyclopropa[b][7]annulen-3(2H)-one [ACD/IUPAC Name]
(1aS,5aR,9aR)-1,1-Dibromo-4,6,6,9a-tétraméthyl-5a,6,7,8,9,9a-hexahydro-1H-benzo[a]cyclopropa[b][7]annulén-3(2H)-one [French] [ACD/IUPAC Name]
1H-Benzo[a]cyclopropa[b]cyclohepten-3(2H)-one, 1,1-dibromo-5a,6,7,8,9,9a-hexahydro-4,6,6,9a-tetramethyl-, (1aS,5aR,9aR)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 402.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 77.1±15.3 °C
Index of Refraction: 1.583
Molar Refractivity: 85.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4999.07
ACD/KOC (pH 5.5): 15461.71
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4999.07
ACD/KOC (pH 7.4): 15461.71
Polar Surface Area: 17 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 255.1±5.0 cm3

Click to predict properties on the Chemicalize site


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