ChemSpider 2D Image | (S)-Cyano(3-phenoxyphenyl)methyl (1S,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoro-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate | C23H19ClF3NO3

(S)-Cyano(3-phenoxyphenyl)methyl (1S,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoro-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate

  • Molecular FormulaC23H19ClF3NO3
  • Average mass449.850 Da
  • Monoisotopic mass449.100555 Da
  • ChemSpider ID25995856
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1S,3R)-3-[(1Z)-2-Chloro-3,3,3-trifluoro-1-propén-1-yl]-2,2-diméthylcyclopropanecarboxylate de (S)-cyano(3-phénoxyphényl)méthyle [French] [ACD/IUPAC Name]
(S)-Cyan(3-phenoxyphenyl)methyl-(1S,3R)-3-[(1Z)-2-chlor-3,3,3-trifluor-1-propen-1-yl]-2,2-dimethylcyclopropancarboxylat [German] [ACD/IUPAC Name]
(S)-Cyano(3-phenoxyphenyl)methyl (1S,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoro-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 3-[(1Z)-2-chloro-3,3,3-trifluoro-1-propen-1-yl]-2,2-dimethyl-, (S)-cyano(3-phenoxyphenyl)methyl ester, (1S,3R)- [ACD/Index Name]
[(S)-cyano-[3-(phenoxy)phenyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 498.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.5±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37418.90
ACD/KOC (pH 5.5): 65313.35
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37418.90
ACD/KOC (pH 7.4): 65313.35
Polar Surface Area: 59 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 334.7±3.0 cm3

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