ChemSpider 2D Image | (S)-tebuconazole | C16H22ClN3O

(S)-tebuconazole

  • Molecular FormulaC16H22ClN3O
  • Average mass307.818 Da
  • Monoisotopic mass307.145142 Da
  • ChemSpider ID32796824

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-1-(4-Chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-3-pentanol [ACD/IUPAC Name]
(3S)-1-(4-Chlorophényl)-4,4-diméthyl-3-(1H-1,2,4-triazol-1-ylméthyl)-3-pentanol [French] [ACD/IUPAC Name]
(3S)-1-(4-Chlorphenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-3-pentanol [German] [ACD/IUPAC Name]
(S)-3-[(1H-1,2,4-Triazol-1-yl)methyl]-1-(4-chlorophenyl)-4,4-dimethylpentan-3-ol [ACD/IUPAC Name]
(S)-tebuconazole
(αS)-α-[2-(4-Chlorophenyl)ethyl]-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol
1H-1,2,4-Triazole-1-ethanol, α-[2-(4-chlorophenyl)ethyl]-α-(1,1-dimethylethyl)-, (αS)- [ACD/Index Name]
5749276 [Beilstein]
T5NN DNJ A1XQ2R DG&X1&1&1 &&S Form [WLN]
(3S)-1-(4-Chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol [ACD/IUPAC Name]
More...
  • Miscellaneous

    • Chemical Class:

      The (<stereo>S</stereo>)-enantiomer of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1<element>H</element>-1,2,4-triazol-1-ylmethyl)pentan-3-ol. ChEBI CHEBI:83780
      The (S)-enantiomer of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol. ChEBI CHEBI:83780

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

Density: 1.1±0.1 g/cm3
Boiling Point: 476.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 242.2±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 87.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 404.96
ACD/KOC (pH 5.5): 2550.23
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 409.54
ACD/KOC (pH 7.4): 2579.11
Polar Surface Area: 51 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 268.1±7.0 cm3

Click to predict properties on the Chemicalize site


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