ChemSpider 2D Image | (13S,15R)-9-Bromo-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.0~2,11~.0~3,8~]hexadeca-2(11),3(8),4,6,9-pentaene | C20H16BrNO

(13S,15R)-9-Bromo-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),4,6,9-pentaene

  • Molecular FormulaC20H16BrNO
  • Average mass366.251 Da
  • Monoisotopic mass365.041504 Da
  • ChemSpider ID24726396

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(13S,15R)-9-Brom-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),4,6,9-pentaen [German] [ACD/IUPAC Name]
(13S,15R)-9-Bromo-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),4,6,9-pentaene [ACD/IUPAC Name]
(13S,15R)-9-Bromo-15-phényl-16-oxa-1-azatétracyclo[11.2.1.02,11.03,8]hexadéca-2(11),3(8),4,6,9-pentaène [French] [ACD/IUPAC Name]
1,4-Epoxy-1H-naphth[1,2-b]azepine, 7-bromo-2,3,4,5-tetrahydro-2-phenyl-, (2R,4S)- [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: 509.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 261.8±32.9 °C
Index of Refraction: 1.748
Molar Refractivity: 96.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4025.12
ACD/KOC (pH 5.5): 13240.19
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4025.12
ACD/KOC (pH 7.4): 13240.19
Polar Surface Area: 12 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 64.9±5.0 dyne/cm
Molar Volume: 238.0±5.0 cm3

Click to predict properties on the Chemicalize site


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