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55-22-1

异烟酸(55-22-1)红外图谱(IR2)

产品名称:异烟酸

CAS:55-22-1

分子式:C6H5NO2

分子量: 123.11

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

InChIKey: TWBYWOBDOCUKOW-UHFFFAOYSA-N

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

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    Mass

    MS-NW-2303          
    isonicotinic acid
    C6H5NO2             (Mass of molecular ion:    123)
    

       Source Temperature: 280 °C
       Sample Temperature: 170 °C
       Reservoir, 75 eV
    

          17.0       2.4
          18.0      11.8
          26.0       2.9
          27.0       1.4
          28.0       1.1
          37.0       1.9
          38.0       2.2
          39.0       6.2
          40.0       1.3
          44.0       2.7
          45.0       4.4
          49.0       3.2
          50.0      18.9
          51.0      37.7
          52.0      19.6
          53.0       3.1
          66.0       1.1
          67.0       1.5
          68.0       1.3
          75.0       1.5
          76.0       1.8
          77.0       4.6
          78.0      40.9
          79.0       5.1
          94.0       2.3
          95.0       1.2
         105.0       9.6
         106.0      34.8
         107.0       2.7
         123.0     100.0
         124.0       7.0
    

400 MHz in DMSO-d6

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C6 H5 N O2 saturated in DMSO-d6
    isonicotinic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 14. B 8.794 C 7.829

         Hz     ppm     Int.
    

       3517.88   8.803    567
       3516.39   8.799    404
       3513.18   8.791    442
       3511.90   8.788    583
       3502.50   8.764     23
       3131.97   7.837   1000
       3130.47   7.834    577
       3127.69   7.827    608
       3125.98   7.822    995
    

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    1H NMR 399.65 MHz
    C6 H5 N O2 saturated in CDCl3
    isonicotinic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11. B 9.243 C 8.581 HSP-43-789 IN DMSO-D6

         Hz     ppm     Int.
    

       4214.11  10.545     43
       3703.26   9.267     36
       3702.71   9.265     38
       3697.40   9.252    857
       3690.99   9.236    919
       3685.68   9.223     62
       3685.13   9.221     52
       3684.58   9.220     50
       3684.21   9.219     43
       3683.66   9.218     38
       3683.11   9.216     33
       3682.56   9.215     33
       3437.49   8.602     38
       3436.94   8.600     45
       3432.91   8.590   1000
       3426.50   8.574    995
       3421.55   8.562     55
       3420.82   8.560     45
       3420.45   8.559     43
       3419.54   8.557     36
    

in DMSO-d6

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KBr disc

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nujol mull

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