ChemSpider 2D Image | Methyl trans-4-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl]cyclohexanecarboxylate | C16H19N3O3

Methyl trans-4-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl]cyclohexanecarboxylate

  • Molecular FormulaC16H19N3O3
  • Average mass301.340 Da
  • Monoisotopic mass301.142639 Da
  • ChemSpider ID21629651
  • defined stereocentres - 2 of 2 defined stereocentres


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

Cyclohexanecarboxylic acid, 4-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl]-, methyl ester, trans- [ACD/Index Name]
Methyl trans-4-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl]cyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-trans-4-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl]cyclohexancarboxylat [German] [ACD/IUPAC Name]
trans-4-[(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)méthyl]cyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
(1r,4r)-methyl 4-((4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)methyl)cyclohexanecarboxylate
1212186-62-3 [RN]
4-(4-Oxo-4H-benzo[d][1,2,3]triazin-3-ylmethyl)-cyclohexanecarboxylic acid methyl ester
c16h19n3o3
cyclohexanecarboxylic acid, 4-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl], methyl ester, trans-
methyl (1r,4r)-4-[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 433.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.7±26.5 °C
Index of Refraction: 1.645
Molar Refractivity: 81.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.91
ACD/KOC (pH 5.5): 939.56
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.91
ACD/KOC (pH 7.4): 939.56
Polar Surface Area: 71 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 225.0±7.0 cm3

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