ChemSpider 2D Image | Methyl 1-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate | C8H6F3N3O2

Methyl 1-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

  • Molecular FormulaC8H6F3N3O2
  • Average mass233.147 Da
  • Monoisotopic mass233.041214 Da
  • ChemSpider ID53620861

More details:

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

1-(Cyanométhyl)-3-(trifluorométhyl)-1H-pyrazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxylic acid, 1-(cyanomethyl)-3-(trifluoromethyl)-, methyl ester [ACD/Index Name]
Methyl 1-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Methyl-1-(cyanmethyl)-3-(trifluormethyl)-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
2098093-96-8 [RN]
MFCD30008864

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 337.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±3.0 kJ/mol
    Flash Point: 157.6±27.9 °C
    Index of Refraction: 1.503
    Molar Refractivity: 48.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 0.92
    ACD/BCF (pH 5.5): 2.92
    ACD/KOC (pH 5.5): 75.04
    ACD/LogD (pH 7.4): 0.92
    ACD/BCF (pH 7.4): 2.92
    ACD/KOC (pH 7.4): 75.04
    Polar Surface Area: 68 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 37.8±7.0 dyne/cm
    Molar Volume: 162.2±7.0 cm3

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