ChemSpider 2D Image | (9R,11S)-11-(5-Bromo-2-thienyl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-triene | C15H11BrF3NO2S

(9R,11S)-11-(5-Bromo-2-thienyl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

  • Molecular FormulaC15H11BrF3NO2S
  • Average mass406.217 Da
  • Monoisotopic mass404.964600 Da
  • ChemSpider ID30654125

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(9R,11S)-11-(5-Brom-2-thienyl)-5-(trifluormethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien [German] [ACD/IUPAC Name]
(9R,11S)-11-(5-Bromo-2-thienyl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene [ACD/IUPAC Name]
(9R,11S)-11-(5-Bromo-2-thiényl)-5-(trifluorométhoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodéca-2,4,6-triène [French] [ACD/IUPAC Name]
1,4-Epoxy-1H-1-benzazepine, 2-(5-bromo-2-thienyl)-2,3,4,5-tetrahydro-7-(trifluoromethoxy)-, (2S,4R)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 427.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.1±31.5 °C
Index of Refraction: 1.643
Molar Refractivity: 84.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 510.11
ACD/KOC (pH 5.5): 3018.20
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 510.11
ACD/KOC (pH 7.4): 3018.22
Polar Surface Area: 50 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 232.4±5.0 cm3

Click to predict properties on the Chemicalize site


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