ChemSpider 2D Image | (S)-fenbuconazole | C19H17ClN4

(S)-fenbuconazole

  • Molecular FormulaC19H17ClN4
  • Average mass336.818 Da
  • Monoisotopic mass336.114166 Da
  • ChemSpider ID34448904
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-4-(4-Chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butanenitrile [ACD/IUPAC Name]
(2S)-4-(4-Chlorophényl)-2-phényl-2-(1H-1,2,4-triazol-1-ylméthyl)butanenitrile [French] [ACD/IUPAC Name]
(2S)-4-(4-Chlorphenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butannitril [German] [ACD/IUPAC Name]
(S)-fenbuconazole
1H-1,2,4-Triazole-1-propanenitrile, α-[2-(4-chlorophenyl)ethyl]-α-phenyl-, (αS)- [ACD/Index Name]
114369-43-6 [RN]
fenbuconazole [BSI] [ISO]
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83921
UNII-P9P3C2AL0Z
  • Miscellaneous
    • Chemical Class:

      4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile that is the (<stereo>S</stereo>)-enantiomer of fenbuconazole. ChEBI CHEBI:83921

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

Density: 1.2±0.1 g/cm3
Boiling Point: 546.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.2±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 99.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 362.35
ACD/KOC (pH 5.5): 2362.18
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 362.67
ACD/KOC (pH 7.4): 2364.27
Polar Surface Area: 55 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 284.6±7.0 cm3

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