ChemSpider 2D Image | (S)-simeconazole | C14H20FN3OSi

(S)-simeconazole

  • Molecular FormulaC14H20FN3OSi
  • Average mass293.412 Da
  • Monoisotopic mass293.135956 Da
  • ChemSpider ID31119843
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-(4-Fluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-3-(trimethylsilyl)-2-propanol [ACD/IUPAC Name]
(2S)-2-(4-Fluorophényl)-1-(1H-1,2,4-triazol-1-yl)-3-(triméthylsilyl)-2-propanol [French] [ACD/IUPAC Name]
(2S)-2-(4-Fluorphenyl)-1-(1H-1,2,4-triazol-1-yl)-3-(trimethylsilyl)-2-propanol [German] [ACD/IUPAC Name]
(S)-simeconazole
1H-1,2,4-Triazole-1-ethanol, α-(4-fluorophenyl)-α-[(trimethylsilyl)methyl]-, (αS)- [ACD/Index Name]
(2S)-2-(4-fluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol
149508-90-7 [RN]
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83998
simeconazole [BSI] [ISO]
UNII-S74F9FQA9F
  • Miscellaneous
    • Chemical Class:

      A 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol that is the (<stereo>S</stereo>)-enantiomer of simeconazole. ChEBI CHEBI:83998

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

Density: 1.1±0.1 g/cm3
Boiling Point: 434.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 216.3±31.5 °C
Index of Refraction: 1.534
Molar Refractivity: 81.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.57
ACD/KOC (pH 5.5): 1286.86
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 156.88
ACD/KOC (pH 7.4): 1297.72
Polar Surface Area: 51 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 33.0±7.0 dyne/cm
Molar Volume: 263.3±7.0 cm3

Click to predict properties on the Chemicalize site






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