ChemSpider 2D Image | 2-{(Z)-[3-Methyl-5-oxo-1-(pentafluorophenyl)-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}benzoic acid | C18H9F5N2O3

2-{(Z)-[3-Methyl-5-oxo-1-(pentafluorophenyl)-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}benzoic acid

  • Molecular FormulaC18H9F5N2O3
  • Average mass396.268 Da
  • Monoisotopic mass396.053345 Da
  • ChemSpider ID79569255

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{(Z)-[3-Methyl-5-oxo-1-(pentafluorophenyl)-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}benzoic acid [ACD/IUPAC Name]
2-{(Z)-[3-Methyl-5-oxo-1-(pentafluorphenyl)-1,5-dihydro-4H-pyrazol-4-yliden]methyl}benzoesäure [German] [ACD/IUPAC Name]
Acide 2-{(Z)-[3-méthyl-5-oxo-1-(pentafluorophényl)-1,5-dihydro-4H-pyrazol-4-ylidène]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(Z)-[1,5-dihydro-3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-4-ylidene]methyl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 511.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 263.1±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 86.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 14.30
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.36
Polar Surface Area: 70 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 40.3±7.0 dyne/cm
Molar Volume: 257.7±7.0 cm3

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