ChemSpider 2D Image | Methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate | C4H4BrN3O2

Methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate

  • Molecular FormulaC4H4BrN3O2
  • Average mass205.997 Da
  • Monoisotopic mass204.948685 Da
  • ChemSpider ID23079649

More details:

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

1H-1,2,4-Triazole-5-carboxylic acid, 3-bromo-, methyl ester [ACD/Index Name]
3-Bromo-1H-1,2,4-triazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
4H-1,2,4-triazole-3-carboxylic acid, 5-bromo-, methyl ester
704911-47-7 [RN]
Methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate [ACD/IUPAC Name]
Methyl 5-bromo-4H-1,2,4-triazole-3-carboxylate
Methyl-3-brom-1H-1,2,4-triazol-5-carboxylat [German] [ACD/IUPAC Name]
"1H-1,2,4-Triazole-3-carboxylic acid, 5-bromo-, methyl ester"
[704911-47-7] [RN]
1H-1,2,4-Triazole-3-carboxylic acid, 5-bromo-, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 352.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 166.8±23.2 °C
    Index of Refraction: 1.586
    Molar Refractivity: 36.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.76
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.53
    ACD/KOC (pH 5.5): 45.04
    ACD/LogD (pH 7.4): -0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.04
    Polar Surface Area: 68 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 67.6±3.0 dyne/cm
    Molar Volume: 108.3±3.0 cm3

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