ChemSpider 2D Image | 2-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]benzonitrile | C13H13N3

2-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]benzonitrile

  • Molecular FormulaC13H13N3
  • Average mass211.262 Da
  • Monoisotopic mass211.110947 Da
  • ChemSpider ID22107596

More details:

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

2-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]benzonitril [German] [ACD/IUPAC Name]
2-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]benzonitrile [ACD/IUPAC Name]
2-[(3,5-Diméthyl-1H-pyrazol-1-yl)méthyl]benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]- [ACD/Index Name]
1134604-48-0 [RN]
2-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzonitrile
2-[(3,5-dimethylpyrazol-1-yl)methyl]benzonitrile
benzonitrile, 2-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]
MFCD09940139 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 372.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 179.3±24.6 °C
    Index of Refraction: 1.590
    Molar Refractivity: 65.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 54.09
    ACD/KOC (pH 5.5): 605.16
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.23
    ACD/KOC (pH 7.4): 606.70
    Polar Surface Area: 42 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 40.4±7.0 dyne/cm
    Molar Volume: 195.4±7.0 cm3

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