ChemSpider 2D Image | 4-(3-chloro-1,2,4-triazol-1-yl)butanoic acid | C6H8ClN3O2

4-(3-chloro-1,2,4-triazol-1-yl)butanoic acid

  • Molecular FormulaC6H8ClN3O2
  • Average mass189.600 Da
  • Monoisotopic mass189.030502 Da
  • ChemSpider ID32695288

More details:

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

1798730-62-7 [RN]
1H-1,2,4-Triazole-1-butanoic acid, 3-chloro- [ACD/Index Name]
4-(3-Chlor-1H-1,2,4-triazol-1-yl)butansäure [German] [ACD/IUPAC Name]
4-(3-chloro-1,2,4-triazol-1-yl)butanoic acid
4-(3-Chloro-1H-1,2,4-triazol-1-yl)butanoic acid [ACD/IUPAC Name]
Acide 4-(3-chloro-1H-1,2,4-triazol-1-yl)butanoïque [French] [ACD/IUPAC Name]
4-(3-Chloro-[1,2,4]triazol-1-yl)-butyric acid
MFCD28962872
STL415419

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 434.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 216.8±29.3 °C
    Index of Refraction: 1.624
    Molar Refractivity: 44.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.42
    ACD/LogD (pH 5.5): -0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.78
    ACD/LogD (pH 7.4): -2.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 68 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 58.6±7.0 dyne/cm
    Molar Volume: 124.7±7.0 cm3

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