ChemSpider 2D Image | 4-[(3Z,5E)-3,5-Bis(6-oxo-2,4-cyclohexadien-1-ylidene)-1,2,4-triazolidin-1-yl](~2~H_4_)benzoic acid | C21H11D4N3O4

4-[(3Z,5E)-3,5-Bis(6-oxo-2,4-cyclohexadien-1-ylidene)-1,2,4-triazolidin-1-yl](2H4)benzoic acid

  • Molecular FormulaC21H11D4N3O4
  • Average mass377.386 Da
  • Monoisotopic mass377.131378 Da
  • ChemSpider ID57558875
  • Double-bond stereo - Double-bond stereo

    Non-standard isotope - Non-standard isotope


More details:






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

4-[(3Z,5E)-3,5-Bis(6-oxo-2,4-cyclohexadien-1-yliden)-1,2,4-triazolidin-1-yl](2H4)benzoesäure [German] [ACD/IUPAC Name]
4-[(3Z,5E)-3,5-Bis(6-oxo-2,4-cyclohexadien-1-ylidene)-1,2,4-triazolidin-1-yl](2H4)benzoic acid [ACD/IUPAC Name]
Acide 4-[(3Z,5E)-3,5-bis(6-oxo-2,4-cyclohexadién-1-ylidène)-1,2,4-triazolidin-1-yl](2H4)benzoïque [French] [ACD/IUPAC Name]
Benzoic-2,3,5,6-d4 acid, 4-[(3Z,5E)-3,5-bis(6-oxo-2,4-cyclohexadien-1-ylidene)-1,2,4-triazolidin-1-yl]- [ACD/Index Name]
1133425-79-2 [RN]
4-[(3Z,5E)-3,5-Bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl](2H4)benzoic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 651.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 347.5±34.3 °C
Index of Refraction: 1.720
Molar Refractivity: 100.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.07
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 253.5±3.0 cm3

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