ChemSpider 2D Image | C-8813 | C20H26BrNOS

C-8813

  • Molecular FormulaC20H26BrNOS
  • Average mass408.396 Da
  • Monoisotopic mass407.091827 Da
  • ChemSpider ID48059007
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

C-8813 [Wiki]
Cyclohexanol, 4-(4-bromophenyl)-4-(dimethylamino)-1-[2-(2-thienyl)ethyl]-, trans- [ACD/Index Name]
trans-4-(4-Bromophenyl)-4-(dimethylamino)-1-[2-(2-thienyl)ethyl]cyclohexanol [ACD/IUPAC Name]
trans-4-(4-Bromophényl)-4-(diméthylamino)-1-[2-(2-thiényl)éthyl]cyclohexanol [French] [ACD/IUPAC Name]
trans-4-(4-Bromphenyl)-4-(dimethylamino)-1-[2-(2-thienyl)ethyl]cyclohexanol [German] [ACD/IUPAC Name]
616898-54-5 [RN]
C8813

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

Density: 1.4±0.1 g/cm3
Boiling Point: 490.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 250.2±28.7 °C
Index of Refraction: 1.626
Molar Refractivity: 107.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 9.97
ACD/KOC (pH 5.5): 27.93
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 334.73
ACD/KOC (pH 7.4): 937.51
Polar Surface Area: 52 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 302.5±5.0 cm3

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