ChemSpider 2D Image | 4,4'-[(4-Chloro-1,3-benzodioxol-5-yl)methylene]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one) | C30H27ClN4O4

4,4'-[(4-Chloro-1,3-benzodioxol-5-yl)methylene]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)

  • Molecular FormulaC30H27ClN4O4
  • Average mass543.013 Da
  • Monoisotopic mass542.172058 Da
  • ChemSpider ID2127432

More details:

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

3H-Pyrazol-3-one, 4,4'-[(4-chloro-1,3-benzodioxol-5-yl)methylene]bis[1,2-dihydro-1,5-dimethyl-2-phenyl- [ACD/Index Name]
4,4'-[(4-Chlor-1,3-benzodioxol-5-yl)methylen]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-on) [German] [ACD/IUPAC Name]
4,4'-[(4-Chloro-1,3-benzodioxol-5-yl)methylene]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one) [ACD/IUPAC Name]
4,4'-[(4-Chloro-1,3-benzodioxol-5-yl)méthylène]bis(1,5-diméthyl-2-phényl-1,2-dihydro-3H-pyrazol-3-one) [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 653.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 349.1±34.3 °C
Index of Refraction: 1.666
Molar Refractivity: 147.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 149.78
ACD/KOC (pH 5.5): 1255.44
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 149.78
ACD/KOC (pH 7.4): 1255.46
Polar Surface Area: 66 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 396.3±3.0 cm3

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