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Back ChemicalBook Home>CAS DataBase List>289-95-2More Spectrum> Pyrimidine(289-95-2) MS

Pyrimidine(289-95-2) MS

Product NamePyrimidine

CAS289-95-2

Molecular FormulaC4H4N2

Molecular Weight80.09

InChIInChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H

InChIKey CZPWVGJYEJSRLH-UHFFFAOYSA-N

SmilesC1=NC=CC=N1


  • Mass

    MS-IW-3052          
    pyrimidine
    C4H4N2              (Mass of molecular ion:     80)
    

       Source Temperature: 210 °C
       Sample Temperature: 160 °C
       Reservoir, 75 eV
    

          25.0       1.8
          26.0      27.5
          27.0       2.5
          28.0       5.8
          38.0       1.7
          39.0       1.6
          50.0       1.2
          51.0       7.6
          52.0      15.5
          53.0      38.3
          54.0       1.5
          79.0       3.9
          80.0     100.0
          81.0       5.4
    

parameter in CDCl3

400 MHz in CDCl3


  • 1H NMR 300 MHz
    C4 H4 N2 3 wt% in CDCl3
    pyrimidine
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 9.26 D(B) 8.78 D(C) 7.36 J(A,B) 0.0 J(A,C) 1.5 J(B,C) 5.0 REDDY,G.S. ET AL. J.AM.CHEM.SOC. 84, 336 (1962) J(C-13,A):206.OHZ. J(C-13,B):181.8HZ. J(C-13,C):168.OHZ.

         Hz     ppm     Int.
    

       2778.74   9.262    521
       2777.26   9.258    523
       2636.52   8.788    979
       2631.54   8.772   1000
       2213.71   7.379    136
       2212.23   7.374    138
       2208.73   7.362    263
       2207.23   7.357    262
       2203.72   7.346    132
       2202.24   7.341    130
    


  • 1H NMR 399.65 MHz
    C4 H4 N2 0.05 ml : 0.5 ml CDCl3
    pyrimidine
    ChemicalStructure
        Assign.     Shift(ppm)
    A 9.266 B 8.779 C 7.376

         Hz     ppm     Int.
    

       3703.46   9.267    436
       3524.02   8.818     28
       3518.98   8.806     46
       3511.35   8.787   1000
       3506.32   8.774    969
       3498.54   8.755     29
       2954.10   7.392    311
       2952.58   7.388    310
       2949.07   7.380    554
       2947.54   7.376    536
       2944.03   7.367    282
       2942.66   7.364    281
    

in CDCl3



liquid film





ANION RADICAL, ELECTROLYSIS IN LIQ. NH3, RT



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