ChemSpider 2D Image | (3aS,12bS)-5-Chloro-2-(~2~H_3_)methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole | C17H13D3ClNO

(3aS,12bS)-5-Chloro-2-(2H3)methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole

  • Molecular FormulaC17H13D3ClNO
  • Average mass288.786 Da
  • Monoisotopic mass288.110870 Da
  • ChemSpider ID115009048

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3aS,12bS)-5-Chlor-2-(2H3)methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol [German] [ACD/IUPAC Name]
(3aS,12bS)-5-Chloro-2-(2H3)methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole [ACD/IUPAC Name]
(3aS,12bS)-5-Chloro-2-(2H3)méthyl-2,3,3a,12b-tétrahydro-1H-dibenzo[2,3:6,7]oxépino[4,5-c]pyrrole [French] [ACD/IUPAC Name]
1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-(methyl-d3)-, (3aS,12bS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 357.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 170.2±27.9 °C
Index of Refraction: 1.610
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.76
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 4.52
ACD/KOC (pH 7.4): 26.54
Polar Surface Area: 12 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 232.1±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement