ChemSpider 2D Image | 4-{5-(2-Hydroxyphenyl)-3-[2-hydroxy(~2~H_4_)phenyl]-1H-1,2,4-triazol-1-yl}benzoic acid | C21H11D4N3O4

4-{5-(2-Hydroxyphenyl)-3-[2-hydroxy(2H4)phenyl]-1H-1,2,4-triazol-1-yl}benzoic acid

  • Molecular FormulaC21H11D4N3O4
  • Average mass377.386 Da
  • Monoisotopic mass377.131378 Da
  • ChemSpider ID78057695

  • Non-standard isotope - Non-standard isotope

More details:

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

1133425-79-2 [RN]
4-[5-(2-Hydroxyphenyl)-3-(6-hydroxyphenyl-2,3,4,5-d4)-1H-1,2,4-triazol-1-yl]benzoic acid
4-{5-(2-Hydroxyphenyl)-3-[2-hydroxy(2H4)phenyl]-1H-1,2,4-triazol-1-yl}benzoesäure [German] [ACD/IUPAC Name]
4-{5-(2-Hydroxyphenyl)-3-[2-hydroxy(2H4)phenyl]-1H-1,2,4-triazol-1-yl}benzoic acid [ACD/IUPAC Name]
Acide 4-{5-(2-hydroxyphényl)-3-[2-hydroxy(2H4)phényl]-1H-1,2,4-triazol-1-yl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[5-(2-hydroxyphenyl)-3-(6-hydroxyphenyl-2,3,4,5-d4)-1H-1,2,4-triazol-1-yl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 672.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 360.3±34.3 °C
Index of Refraction: 1.699
Molar Refractivity: 102.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 10.98
ACD/KOC (pH 5.5): 53.34
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.85
Polar Surface Area: 108 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 60.8±7.0 dyne/cm
Molar Volume: 265.8±7.0 cm3

Click to predict properties on the Chemicalize site


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