ChemSpider 2D Image | Phenyl (2S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate | C21H22ClNO2

Phenyl (2S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

  • Molecular FormulaC21H22ClNO2
  • Average mass355.858 Da
  • Monoisotopic mass355.133911 Da
  • ChemSpider ID23181497
  • defined stereocentres - 2 of 4 defined stereocentres


More details:






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

(2S,5R)-3-(4-Chlorophényl)-8-méthyl-8-azabicyclo[3.2.1]octane-2-carboxylate de phényle [French] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(4-chlorophenyl)-8-methyl-, phenyl ester, (2S,5R)- [ACD/Index Name]
Phenyl (2S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
Phenyl-(2S,5R)-3-(4-chlorphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]
(2S,5R)-3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid phenyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 469.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.6±28.7 °C
Index of Refraction: 1.589
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 1.97
ACD/KOC (pH 5.5): 7.64
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 16.11
ACD/KOC (pH 7.4): 62.51
Polar Surface Area: 30 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 293.3±3.0 cm3

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