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Pyrrole-2-carboxylic acid

Product Name Pyrrole-2-carboxylic acid

CAS634-97-9

MFC5H5NO2

MW111.1

¹³CNMR

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

¹H NMR	399.65 MHz
C₅ H₅ N O₂	0.031 g : 0.5 ml DMSO-d₆
2-pyrrolecarboxylic acid

    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

¹H NMR	300 MHz
C₅ H₅ N O₂	ca 5 wt% in acetone
2-pyrrolecarboxylic acid

    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

KBr disc

nujol mull

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