ChemSpider 2D Image | 2-[4-(4-Chlorophenyl)(1,2,2,6,6-~2~H_5_)cyclohexyl]-3-hydroxy-1,4-naphthoquinone | C22H14D5ClO3

2-[4-(4-Chlorophenyl)(1,2,2,6,6-2H5)cyclohexyl]-3-hydroxy-1,4-naphthoquinone

  • Molecular FormulaC22H14D5ClO3
  • Average mass371.868 Da
  • Monoisotopic mass371.133667 Da
  • ChemSpider ID23976663
  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

1,4-Naphthalenedione, 2-[4-(4-chlorophenyl)cyclohexyl-1,2,2,6,6-d5]-3-hydroxy- [ACD/Index Name]
2-[4-(4-Chlorophenyl)(1,2,2,6,6-2H5)cyclohexyl]-3-hydroxy-1,4-naphthoquinone [ACD/IUPAC Name]
2-[4-(4-Chlorophényl)(1,2,2,6,6-2H5)cyclohexyl]-3-hydroxy-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-[4-(4-Chlorphenyl)(1,2,2,6,6-2H5)cyclohexyl]-3-hydroxy-1,4-naphthochinon [German] [ACD/IUPAC Name]
345891-62-5 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 535.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 277.3±30.1 °C
Index of Refraction: 1.653
Molar Refractivity: 99.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 705.02
ACD/KOC (pH 5.5): 2552.54
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 12.60
ACD/KOC (pH 7.4): 45.63
Polar Surface Area: 54 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 271.8±3.0 cm3

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