ChemSpider 2D Image | 2-Chloro-4-[(1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]oct-8-yl]-3-methylbenzonitrile | C16H19ClN2O

2-Chloro-4-[(1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]oct-8-yl]-3-methylbenzonitrile

  • Molecular FormulaC16H19ClN2O
  • Average mass290.788 Da
  • Monoisotopic mass290.118591 Da
  • ChemSpider ID24633808
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2-Chlor-4-[(1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]oct-8-yl]-3-methylbenzonitril [German] [ACD/IUPAC Name]
2-Chloro-4-[(1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]oct-8-yl]-3-methylbenzonitrile [ACD/IUPAC Name]
2-Chloro-4-[(1R,5R)-3-hydroxy-3-méthyl-8-azabicyclo[3.2.1]oct-8-yl]-3-méthylbenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-chloro-4-[(1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]oct-8-yl]-3-methyl- [ACD/Index Name]
10.1021/jm901149c
ACP-105

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

Density: 1.3±0.1 g/cm3
Boiling Point: 479.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 243.9±28.7 °C
Index of Refraction: 1.617
Molar Refractivity: 79.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 343.67
ACD/KOC (pH 5.5): 2274.94
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 343.67
ACD/KOC (pH 7.4): 2274.96
Polar Surface Area: 47 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 226.0±5.0 cm3

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