ChemSpider 2D Image | Ethyl 2-{[(2R)-2,3-bis(nitrooxy)propyl]disulfanyl}benzoate | C12H14N2O8S2

Ethyl 2-{[(2R)-2,3-bis(nitrooxy)propyl]disulfanyl}benzoate

  • Molecular FormulaC12H14N2O8S2
  • Average mass378.378 Da
  • Monoisotopic mass378.019165 Da
  • ChemSpider ID34985913

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-{[(2R)-2,3-Bis(nitrooxy)propyl]disulfanyl}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(2R)-2,3-bis(nitrooxy)propyl]dithio]-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(2R)-2,3-bis(nitrooxy)propyl]disulfanyl}benzoate [ACD/IUPAC Name]
Ethyl-2-{[(2R)-2,3-bis(nitrooxy)propyl]disulfanyl}benzoat [German] [ACD/IUPAC Name]
349472-62-4 [RN]
GT-094
UNII-65M96991RM

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

Density: 1.5±0.1 g/cm3
Boiling Point: 473.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.4±28.7 °C
Index of Refraction: 1.603
Molar Refractivity: 88.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3832.80
ACD/KOC (pH 5.5): 12784.25
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3832.80
ACD/KOC (pH 7.4): 12784.25
Polar Surface Area: 187 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 65.5±5.0 dyne/cm
Molar Volume: 256.2±5.0 cm3

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