ChemSpider 2D Image | tert-Butyl 4-cyano-2-(trifluoromethyl)benzoate | C13H12F3NO2

tert-Butyl 4-cyano-2-(trifluoromethyl)benzoate

  • Molecular FormulaC13H12F3NO2
  • Average mass271.235 Da
  • Monoisotopic mass271.082001 Da
  • ChemSpider ID38774123

More details:

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

1203952-56-0 [RN]
2-Methyl-2-propanyl 4-cyano-2-(trifluoromethyl)benzoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-cyan-2-(trifluormethyl)benzoat [German] [ACD/IUPAC Name]
4-Cyano-2-(trifluorométhyl)benzoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-cyano-2-(trifluoromethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl 4-cyano-2-(trifluoromethyl)benzoate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 336.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±3.0 kJ/mol
    Flash Point: 157.5±27.9 °C
    Index of Refraction: 1.476
    Molar Refractivity: 61.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 721.47
    ACD/KOC (pH 5.5): 3868.25
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 721.47
    ACD/KOC (pH 7.4): 3868.25
    Polar Surface Area: 50 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 36.8±5.0 dyne/cm
    Molar Volume: 217.4±5.0 cm3

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