ChemSpider 2D Image | 3-{[2-(2,6-Dichlorophenoxy)ethyl]sulfanyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine | C15H17Cl2N3OS

3-{[2-(2,6-Dichlorophenoxy)ethyl]sulfanyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

  • Molecular FormulaC15H17Cl2N3OS
  • Average mass358.286 Da
  • Monoisotopic mass357.046936 Da
  • ChemSpider ID30542386

More details:

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

3-{[2-(2,6-Dichlorophenoxy)ethyl]sulfanyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine [ACD/IUPAC Name]
3-{[2-(2,6-Dichlorophénoxy)éthyl]sulfanyl}-6,7,8,9-tétrahydro-5H-[1,2,4]triazolo[4,3-a]azépine [French] [ACD/IUPAC Name]
3-{[2-(2,6-Dichlorphenoxy)ethyl]sulfanyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin [German] [ACD/IUPAC Name]
5H-1,2,4-Triazolo[4,3-a]azepine, 3-[[2-(2,6-dichlorophenoxy)ethyl]thio]-6,7,8,9-tetrahydro- [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: 548.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.3±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 92.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1247.03
ACD/KOC (pH 5.5): 5721.73
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1248.03
ACD/KOC (pH 7.4): 5726.33
Polar Surface Area: 65 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 248.4±7.0 cm3

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