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ChemSpider 2D Image | N-(1H-Imidazol-4-ylmethyl)-2-(methylsulfanyl)aniline | C11H13N3S

N-(1H-Imidazol-4-ylmethyl)-2-(methylsulfanyl)aniline

  • Molecular FormulaC11H13N3S
  • Average mass219.306 Da
  • Monoisotopic mass219.083023 Da
  • ChemSpider ID23199644

More details:






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

1H-Imidazole-4-methanamine, N-[2-(methylthio)phenyl]- [ACD/Index Name]
N-(1H-Imidazol-4-ylmethyl)-2-(methylsulfanyl)anilin [German] [ACD/IUPAC Name]
N-(1H-Imidazol-4-ylmethyl)-2-(methylsulfanyl)aniline [ACD/IUPAC Name]
N-(1H-Imidazol-4-ylméthyl)-2-(méthylsulfanyl)aniline [French] [ACD/IUPAC Name]
(3H-Imidazol-4-ylmethyl)-(2-methylsulfanyl-phenyl)-amine
10.1016/S0960-894X(02)00753-9

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

Density: 1.2±0.1 g/cm3
Boiling Point: 451.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 227.1±24.6 °C
Index of Refraction: 1.643
Molar Refractivity: 64.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.55
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 16.98
ACD/KOC (pH 7.4): 246.42
Polar Surface Area: 66 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 177.2±5.0 cm3

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