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634-97-9

吡咯-2-羧酸(634-97-9)红外图谱(IR1)

产品名称:吡咯-2-羧酸

CAS:634-97-9

分子式:C5H5NO2

分子量: 111.1

InChI:InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)

InChIKey: WRHZVMBBRYBTKZ-UHFFFAOYSA-N

Smiles:N1C=CC=C1C(O)=O

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    Mass

    MS-NW-6722          
    2-pyrrolecarboxylic acid
    C5H5NO2             (Mass of molecular ion:    111)
    

       Source Temperature: 260 °C
       Sample Temperature: 190 °C
       Reservoir, 75 eV
    

          16.0       1.0
          18.0       2.6
          26.0       1.7
          27.0       2.4
          28.0      19.7
          29.0       1.4
          32.0       2.1
          32.5       2.5
          33.5       1.2
          36.0       1.4
          37.0       8.9
          38.0      18.6
          39.0      38.1
          40.0      16.6
          41.0      14.5
          41.5       4.0
          44.0      26.3
          45.0       3.8
          47.0       1.6
          52.0       1.4
          53.0       1.7
          54.0       1.0
          55.0       2.8
          63.0       1.5
          64.0       5.6
          65.0      39.4
          66.0      27.4
          67.0      28.8
          68.0       1.5
          93.0      86.6
          94.0      25.5
          95.0       1.8
         111.0     100.0
         112.0       6.3
    

400 MHz in DMSO-d6

parameter in acetone

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    1H NMR 399.65 MHz
    C5 H5 N O2 0.031 g : 0.5 ml DMSO-d6
    2-pyrrolecarboxylic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A *1 12.2 B *1 11.72 C 6.970 D 6.751 E 6.147

         Hz     ppm     Int.
    

       4883.75  12.221     76
       4684.17  11.721    308
       2789.22   6.980    508
       2787.72   6.976    700
       2786.44   6.973    949
       2784.94   6.969    996
       2783.88   6.966    823
       2782.38   6.963    638
       2702.04   6.762    511
       2700.54   6.758    675
       2699.68   6.756    761
       2698.19   6.752   1000
       2696.91   6.749    805
       2696.05   6.747    814
       2694.56   6.743    608
       2461.00   6.158    489
       2458.65   6.153    955
       2457.58   6.150    771
       2456.51   6.147    762
       2455.02   6.143    998
       2452.88   6.138    548
    

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    1H NMR 300 MHz
    C5 H5 N O2 ca 5 wt% in acetone
    2-pyrrolecarboxylic acid
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 6.88 D(B) 6.20 D(C) 7.05 D(D) 10.88 J(A,B) 3.65 J(A,C) 1.53 J(A,D) 2.57 J(B,C) 2.63 J(B,D) 2.33 J(C,D) 2.87 D(E) 8.61 SHIMOKAWA,S. ET AL. MOL.PHYS. 19, 695 (1970)

         Hz     ppm     Int.
    

       3267.90  10.893    134
       3265.36  10.885    305
       3262.70  10.876    297
       3260.16  10.867    136
       2583.01   8.610   1000
       2118.51   7.062    135
       2116.98   7.057    164
       2115.80   7.053    256
       2114.27   7.048    269
       2113.09   7.044    160
       2111.56   7.039    145
       2067.86   6.893    140
       2066.33   6.888    152
       2065.33   6.884    169
       2064.15   6.880    217
       2062.75   6.876    166
       2061.70   6.872    161
       2060.17   6.867    137
       1864.26   6.214    138
       1861.81   6.206    240
       1860.68   6.202    167
       1859.32   6.198    168
       1858.23   6.194    232
       1855.69   6.186    130
    

in DMSO-d6

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KBr disc

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nujol mull

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