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Search term: PGWLYXQTKKNRAZ (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (9-Chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate | C20H20ClNO8

(9-Chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate

  • Molecular FormulaC20H20ClNO8
  • Average mass437.828 Da
  • Monoisotopic mass437.087738 Da
  • ChemSpider ID22056661

More details:






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

(9-Chlor-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl-5-ethoxy-4-methoxy-2-nitrobenzoat [German] [ACD/IUPAC Name]
(9-Chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate [ACD/IUPAC Name]
5-Éthoxy-4-méthoxy-2-nitrobenzoate de (9-chloro-3,4-dihydro-2H-1,5-benzodioxépin-7-yl)méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-ethoxy-4-methoxy-2-nitro-, (9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl ester [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: 593.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 313.0±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 107.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1055.84
ACD/KOC (pH 5.5): 5080.32
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1055.84
ACD/KOC (pH 7.4): 5080.32
Polar Surface Area: 109 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 323.0±3.0 cm3

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