ChemSpider 2D Image | 2-Chloro-4-[(3S,3aS,4S)-3,4-dihydroxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile | C14H14ClN3O2

2-Chloro-4-[(3S,3aS,4S)-3,4-dihydroxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile

  • Molecular FormulaC14H14ClN3O2
  • Average mass291.733 Da
  • Monoisotopic mass291.077454 Da
  • ChemSpider ID58112336

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-Chlor-4-[(3S,3aS,4S)-3,4-dihydroxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitril [German] [ACD/IUPAC Name]
2-Chloro-4-[(3S,3aS,4S)-3,4-dihydroxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile [ACD/IUPAC Name]
2-Chloro-4-[(3S,3aS,4S)-3,4-dihydroxy-3a,4,5,6-tétrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-méthylbenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-chloro-3-methyl-4-[(3S,3aS,4S)-3a,4,5,6-tetrahydro-3,4-dihydroxy-3H-pyrrolo[1,2-b]pyrazol-2-yl]- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 539.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 280.0±32.9 °C
Index of Refraction: 1.724
Molar Refractivity: 74.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.54
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.81
ACD/KOC (pH 5.5): 72.93
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.81
ACD/KOC (pH 7.4): 72.97
Polar Surface Area: 80 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 60.8±7.0 dyne/cm
Molar Volume: 187.8±7.0 cm3

Click to predict properties on the Chemicalize site


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