ChemSpider 2D Image | (S)-Cyano(3-phenoxyphenyl)methyl (1R,3S)-3-{(1E)-3-[(1,1,1,3,3,3-hexafluoro-2-propanyl)oxy]-3-oxo-1-propen-1-yl}-2,2-dimethylcyclopropanecarboxylate | C26H21F6NO5

(S)-Cyano(3-phenoxyphenyl)methyl (1R,3S)-3-{(1E)-3-[(1,1,1,3,3,3-hexafluoro-2-propanyl)oxy]-3-oxo-1-propen-1-yl}-2,2-dimethylcyclopropanecarboxylate

  • Molecular FormulaC26H21F6NO5
  • Average mass541.439 Da
  • Monoisotopic mass541.132385 Da
  • ChemSpider ID26563396

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,3S)-3-{(1E)-3-[(1,1,1,3,3,3-Hexafluoro-2-propanyl)oxy]-3-oxo-1-propén-1-yl}-2,2-diméthylcyclopropanecarboxylate de (S)-cyano(3-phénoxyphényl)méthyle [French] [ACD/IUPAC Name]
(S)-Cyan(3-phenoxyphenyl)methyl-(1R,3S)-3-{(1E)-3-[(1,1,1,3,3,3-hexafluor-2-propanyl)oxy]-3-oxo-1-propen-1-yl}-2,2-dimethylcyclopropancarboxylat [German] [ACD/IUPAC Name]
(S)-Cyano(3-phenoxyphenyl)methyl (1R,3S)-3-{(1E)-3-[(1,1,1,3,3,3-hexafluoro-2-propanyl)oxy]-3-oxo-1-propen-1-yl}-2,2-dimethylcyclopropanecarboxylate [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-[(1E)-3-oxo-3-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-1-propen-1-yl]-, (S)-cyano(3-phenoxyphenyl)methyl ester, (1R,3S)- [ACD/Index Name]
[(S)-Cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 528.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.2±30.1 °C
Index of Refraction: 1.532
Molar Refractivity: 121.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 35988.98
ACD/KOC (pH 5.5): 63516.98
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 35988.98
ACD/KOC (pH 7.4): 63516.98
Polar Surface Area: 86 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 393.2±3.0 cm3

Click to predict properties on the Chemicalize site


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