ChemSpider 2D Image | (2S)-2-Chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid | C13H10Cl2F3N3O3

(2S)-2-Chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid

  • Molecular FormulaC13H10Cl2F3N3O3
  • Average mass384.138 Da
  • Monoisotopic mass383.005127 Da
  • ChemSpider ID26606521

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Chlor-3-{2-chlor-5-[4-(difluormethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorphenyl}propansäure [German] [ACD/IUPAC Name]
(2S)-2-Chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid [ACD/IUPAC Name]
Acide (2S)-2-chloro-3-{2-chloro-5-[4-(difluorométhyl)-3-méthyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophényl}propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α,2-dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]-4-fluoro-, (αS)- [ACD/Index Name]
(2S)-2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propionic acid
(S)-carfentrazone
  • Miscellaneous

    • Chemical Class:

      A 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1<element>H</element>-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid that has <stereo>S</stereo> configuration. ChEBI CHEBI:138242
      A 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid that has S configuration. ChEBI CHEBI:138242

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

Density: 1.7±0.1 g/cm3
Boiling Point: 472.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 239.7±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 79.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.01
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 229.5±7.0 cm3

Click to predict properties on the Chemicalize site


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