ChemSpider 2D Image | 2,2'-{[1-(2-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]methylene}bis(5,5-dimethyl-1,3-cyclohexanedione) | C29H35ClN2O4

2,2'-{[1-(2-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]methylene}bis(5,5-dimethyl-1,3-cyclohexanedione)

  • Molecular FormulaC29H35ClN2O4
  • Average mass511.052 Da
  • Monoisotopic mass510.228546 Da
  • ChemSpider ID2944868

More details:

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

1,3-Cyclohexanedione, 2,2'-[[1-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl]methylene]bis[5,5-dimethyl- [ACD/Index Name]
2,2'-{[1-(2-Chlorbenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]methylen}bis(5,5-dimethyl-1,3-cyclohexandion) [German] [ACD/IUPAC Name]
2,2'-{[1-(2-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]methylene}bis(5,5-dimethyl-1,3-cyclohexanedione) [ACD/IUPAC Name]
2,2'-{[1-(2-Chlorobenzyl)-3,5-diméthyl-1H-pyrazol-4-yl]méthylène}bis(5,5-diméthyl-1,3-cyclohexanedione) [French] [ACD/IUPAC Name]
2,2'-{[1-(2-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]methylene}bis(5,5-dimethylcyclohexane-1,3-dione)
2,2'-{[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]methanediyl}bis(5,5-dimethylcyclohexane-1,3-dione)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 678.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 363.8±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 141.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 79.70
ACD/KOC (pH 5.5): 373.13
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 6.03
Polar Surface Area: 86 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 404.3±7.0 cm3

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