ChemSpider 2D Image | (S)-Cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropanecarboxylate | C22H19Br4NO3

(S)-Cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropanecarboxylate

  • Molecular FormulaC22H19Br4NO3
  • Average mass665.007 Da
  • Monoisotopic mass660.809814 Da
  • ChemSpider ID26637244

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,3S)-2,2-Diméthyl-3-[(1R)-1,2,2,2-tétrabromoéthyl]cyclopropanecarboxylate de (S)-cyano(3-phénoxyphényl)méthyle [French] [ACD/IUPAC Name]
(S)-Cyan(3-phenoxyphenyl)methyl-(1R,3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromethyl]cyclopropancarboxylat [German] [ACD/IUPAC Name]
(S)-Cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropanecarboxylate [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]-, (S)-cyano(3-phenoxyphenyl)methyl ester, (1R,3S)- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 594.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.2±30.1 °C
Index of Refraction: 1.641
Molar Refractivity: 129.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 8.14
ACD/LogD (pH 5.5): 7.60
ACD/BCF (pH 5.5): 351283.03
ACD/KOC (pH 5.5): 324455.13
ACD/LogD (pH 7.4): 7.60
ACD/BCF (pH 7.4): 351283.03
ACD/KOC (pH 7.4): 324455.13
Polar Surface Area: 59 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 359.6±3.0 cm3

Click to predict properties on the Chemicalize site


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