ChemSpider 2D Image | Methyl 3-(cyanomethyl)-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate | C11H8N2O4

Methyl 3-(cyanomethyl)-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate

  • Molecular FormulaC11H8N2O4
  • Average mass232.192 Da
  • Monoisotopic mass232.048401 Da
  • ChemSpider ID24756285

More details:

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

1211502-70-3 [RN]
3-(Cyanométhyl)-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
5-Benzoxazolecarboxylic acid, 3-(cyanomethyl)-2,3-dihydro-2-oxo-, methyl ester [ACD/Index Name]
Methyl 3-(cyanomethyl)-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate [ACD/IUPAC Name]
Methyl-3-(cyanmethyl)-2-oxo-2,3-dihydro-1,3-benzoxazol-5-carboxylat [German] [ACD/IUPAC Name]
3-Cyanomethyl-2-oxo-2,3-dihydro-benzooxazole-5-carboxylic acid methyl ester
methyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate
Methyl 3-(cyanomethyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxylate
methyl 3-(cyanomethyl)-2-oxo-3-hydrobenzoxazole-5-carboxylate
MFCD13705094 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 433.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 215.8±31.5 °C
    Index of Refraction: 1.584
    Molar Refractivity: 55.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.64
    ACD/LogD (pH 5.5): 1.10
    ACD/BCF (pH 5.5): 4.03
    ACD/KOC (pH 5.5): 94.43
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 4.03
    ACD/KOC (pH 7.4): 94.43
    Polar Surface Area: 80 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 166.0±3.0 cm3

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