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98-98-6

2-吡啶甲酸(98-98-6)核磁图(13CNMR)

产品名称:2-吡啶甲酸

CAS:98-98-6

分子式:C6H5NO2

分子量: 123.11

InChI:InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)

InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N

Smiles:C1(C(O)=O)=NC=CC=C1

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    Mass

    MS-NW-1380          
    2-pyridinecarboxylic acid
    C6H5NO2             (Mass of molecular ion:    123)
    

       Source Temperature: 260 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          18.0       1.5
          26.0       7.5
          27.0       7.3
          28.0       5.5
          36.0       1.2
          37.0       2.5
          38.0       4.1
          38.5       1.2
          39.0       8.7
          44.0      17.3
          45.0       3.4
          49.0       3.8
          50.0      17.1
          51.0      39.0
          52.0      58.4
          53.0       7.5
          75.0       2.4
          76.0       3.1
          77.0       2.9
          78.0      38.8
          79.0     100.0
          80.0       6.0
         106.0       1.3
    

parameter in DMSO-d6

400 MHz in DMSO-d6

in CDCl3

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    1H NMR 300 MHz
    C6 H5 N O2 30 % in DMSO
    2-pyridinecarboxylic acid
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 9.01 D(B) 7.86 D(C) 8.18 D(D) 8.35 J(A,B) 5.0 J(A,C) 2.0 J(A,D) 1.0 J(B,C) 8.0 J(B,D) 1.0 J(C,D) 8.0 D(E) 12.11 BRUEGEL,W. Z.ELEKTROCHEM.BER.BUNSENGES.PHYS.CHEM. 66, 159 (1962)

         Hz     ppm     Int.
    

       3633.01  12.110   1000
       2706.98   9.023    162
       2706.02   9.020    185
       2705.07   9.017    189
       2704.11   9.014    175
       2702.01   9.007    175
       2701.02   9.003    191
       2700.06   9.000    191
       2699.11   8.997    170
       2509.34   8.364    254
       2508.39   8.361    158
       2502.23   8.341    218
       2501.35   8.338    346
       2500.40   8.335    211
       2462.81   8.209    146
       2460.86   8.203    145
       2454.86   8.183    268
       2452.88   8.176    264
       2446.88   8.156    128
       2444.93   8.150    125
       2364.83   7.883    167
       2363.79   7.879    167
       2359.78   7.866    170
       2358.83   7.863    172
       2356.84   7.856    155
       2355.89   7.853    148
       2351.87   7.840    139
       2350.84   7.836    137
    

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    1H NMR 399.65 MHz
    C6 H5 N O2 0.040 g : 0.5 ml DMSO-d6
    2-pyridinecarboxylic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.756 B 8.101 C 8.029 D 7.666

         Hz     ppm     Int.
    

       3502.69   8.765    612
       3501.95   8.763    628
       3500.98   8.761    567
       3498.78   8.755    524
       3498.05   8.753    618
       3497.07   8.751    608
       3496.34   8.749    543
       3243.65   8.117    378
       3242.68   8.114    600
       3241.46   8.111    462
       3235.84   8.097    656
       3234.86   8.095   1000
       3233.89   8.092    727
       3216.80   8.050    496
       3215.09   8.045    513
       3209.23   8.031    743
       3207.52   8.026    765
       3201.42   8.011    335
       3199.71   8.007    347
       3070.56   7.684    425
       3069.34   7.681    487
       3065.92   7.672    447
       3064.70   7.669    511
       3063.23   7.665    475
       3062.01   7.662    441
       3058.35   7.653    394
       3057.13   7.650    414
    

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    1HNMR (400 MHz, CDCl3) δ 8.83 (d, J = 4.68 Hz, 1H), 8.32 (d, J = 7.76 Hz, 1H), 8.04 (td, J = 7.72, 1.64 Hz, 1H), 7.76(m, 1H), 7.31(s, 1H);

in CDCl3

in DMSO-d6

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    13CNMR (100MHz, CDCl3) δ 164.69, 148.10, 146.70, 138.60, 127.83, 124.26.

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KBr disc

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nujol mull

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UV IRRAD. OF NA SALT IN H2O RICH MIXED SOLV.

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