ChemSpider 2D Image | (S)-penconazole | C13H15Cl2N3

(S)-penconazole

  • Molecular FormulaC13H15Cl2N3
  • Average mass284.184 Da
  • Monoisotopic mass283.064301 Da
  • ChemSpider ID24741856

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-penconazole
1-[(2S)-2-(2,4-Dichlorophenyl)pentyl]-1H-1,2,4-triazole [ACD/IUPAC Name]
1-[(2S)-2-(2,4-Dichlorophényl)pentyl]-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1-[(2S)-2-(2,4-Dichlorphenyl)pentyl]-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1H-1,2,4-Triazole, 1-[(2S)-2-(2,4-dichlorophenyl)pentyl]- [ACD/Index Name]
266-275-6 [EINECS]
66246-88-6 [RN]
penconazole [BSI] [ISO]
UNII-3UN9F9ZJ43
  • Miscellaneous

    • Chemical Class:

      A 1-[2-(2,4-dichlorophenyl)pentyl]1,2,4-triazole that is the (<stereo>S</stereo>)-enantiomer of penconazole. ChEBI CHEBI:83995
      A 1-[2-(2,4-dichlorophenyl)pentyl]1,2,4-triazole that is the (S)-enantiomer of penconazole. ChEBI CHEBI:83995

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

Density: 1.3±0.1 g/cm3
Boiling Point: 415.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 204.9±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 76.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 518.73
ACD/KOC (pH 5.5): 3051.49
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 520.59
ACD/KOC (pH 7.4): 3062.41
Polar Surface Area: 31 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 222.9±7.0 cm3

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