ChemSpider 2D Image | 3-(3-Nitro-1H-1,2,4-triazol-1-yl)-3-thietanecarboxylic acid | C6H6N4O4S

3-(3-Nitro-1H-1,2,4-triazol-1-yl)-3-thietanecarboxylic acid

  • Molecular FormulaC6H6N4O4S
  • Average mass230.201 Da
  • Monoisotopic mass230.010971 Da
  • ChemSpider ID110733080

More details:

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

3-(3-Nitro-1H-1,2,4-triazol-1-yl)-3-thietancarbonsäure [German] [ACD/IUPAC Name]
3-(3-Nitro-1H-1,2,4-triazol-1-yl)-3-thietanecarboxylic acid [ACD/IUPAC Name]
3-Thietanecarboxylic acid, 3-(3-nitro-1H-1,2,4-triazol-1-yl)- [ACD/Index Name]
Acide 3-(3-nitro-1H-1,2,4-triazol-1-yl)-3-thiétanecarboxylique [French] [ACD/IUPAC Name]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 602.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 317.9±34.3 °C
Index of Refraction: 1.867
Molar Refractivity: 50.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -3.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 139 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 119.7±7.0 dyne/cm
Molar Volume: 112.2±7.0 cm3

Click to predict properties on the Chemicalize site


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