ChemSpider 2D Image | (1S,4S,5S,6R)-6-(4-Bromophenyl)-5-nitrobicyclo[2.2.2]octan-2-one | C14H14BrNO3

(1S,4S,5S,6R)-6-(4-Bromophenyl)-5-nitrobicyclo[2.2.2]octan-2-one

  • Molecular FormulaC14H14BrNO3
  • Average mass324.170 Da
  • Monoisotopic mass323.015686 Da
  • ChemSpider ID24741577

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,4S,5S,6R)-6-(4-Bromophenyl)-5-nitrobicyclo[2.2.2]octan-2-one [ACD/IUPAC Name]
(1S,4S,5S,6R)-6-(4-Bromophényl)-5-nitrobicyclo[2.2.2]octan-2-one [French] [ACD/IUPAC Name]
(1S,4S,5S,6R)-6-(4-Bromphenyl)-5-nitrobicyclo[2.2.2]octan-2-on [German] [ACD/IUPAC Name]
Bicyclo[2.2.2]octan-2-one, 6-(4-bromophenyl)-5-nitro-, (1S,4S,5S,6R)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 458.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.0±28.7 °C
Index of Refraction: 1.623
Molar Refractivity: 73.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 85.66
ACD/KOC (pH 5.5): 823.18
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 12.69
ACD/KOC (pH 7.4): 121.93
Polar Surface Area: 63 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 208.4±5.0 cm3

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