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Back ChemicalBook Home>CAS DataBase List>89-02-1More Spectrum> 2,4-DINITROBENZENESULFONIC ACID(89-02-1) 13C NMR

2,4-DINITROBENZENESULFONIC ACID(89-02-1) 13C NMR

Molecular FormulaC6H4N2O7S

Molecular Weight248.17

InChIInChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)

InChIKey OVOJUAKDTOOXRF-UHFFFAOYSA-N

SmilesC1(S(O)(=O)=O)=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O


  • Mass

    MS-IW-3879          
    2,4-dinitrobenzenesulfonic acid
    C6H4N2O7S 2H2O      (Mass of molecular ion:    248)
    

       Source Temperature: 160 °C
       Sample Temperature: 150 °C
       Direct, 75 eV
    

          17.0       2.1
          18.0      10.5
          28.0       7.0
          29.0       1.1
          30.0     100.0
          37.0       5.0
          38.0      10.2
          39.0       9.8
          44.0       3.3
          45.0       3.5
          46.0      14.9
          48.0       4.4
          49.0       1.7
          50.0       9.0
          51.0      13.0
          52.0      10.0
          53.0      36.9
          54.0       2.4
          55.0       3.0
          61.0       6.2
          62.0      26.0
          63.0      63.7
          64.0      25.3
          65.0      32.1
          66.0       2.6
          67.0       2.0
          68.0       2.0
          69.0       5.3
          73.0       6.6
          74.0      53.4
          75.0      51.3
          76.0       7.5
          77.0       2.6
          78.0       1.6
          79.0      21.5
          80.0       9.4
          81.0       1.6
          82.0       1.3
          88.0       1.3
          90.0       4.8
          91.0      44.9
          92.0      29.0
          93.0       7.1
          94.0       1.0
          95.0       2.0
         107.0       8.3
         108.0       7.5
         109.0       1.0
         111.0       1.0
         120.0       1.0
         121.0       8.0
         122.0       9.8
         135.0       1.8
         137.0       1.0
         138.0       5.3
         151.0       1.6
         154.0      10.4
         155.0       1.4
         167.0      20.5
         168.0      40.1
         169.0       3.0
         184.0      37.2
         185.0       3.0
         202.0       1.2
         218.0       1.0
         231.0       1.3
         232.0       3.2
         248.0      71.9
         249.0       6.2
         250.0       4.6
    

400 MHz in DMSO-d6


  • 1H NMR 399.65 MHz
    C6 H4 N2 O7 S 0.033 g : 0.5 ml DMSO-d6
    2,4-dinitrobenzenesulfonic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.576 B 8.426 C 8.110 D 5.48

         Hz     ppm     Int.
    

       3428.47   8.579    207
       3426.27   8.574    223
       3373.05   8.441    108
       3370.85   8.435    103
       3364.50   8.419    118
       3362.30   8.414    115
       3245.24   8.121    196
       3236.57   8.099    172
       2199.71   5.505     72
       2189.70   5.480   1000
       2180.91   5.458     52
       2180.54   5.457     52
    

in DMSO-d6



KBr disc



nujol mull



2,4-DINITROBENZENESULFONIC ACID(89-02-1) 13C NMR Atlas of Related Products

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