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

Product Name2,4-DINITROBENZENESULFONIC ACID

CAS 89-02-1

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

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2,4-DINITROBENZENESULFONIC ACID(89-02-1) <sup>13</sup>C NMR
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

2,4-DINITROBENZENESULFONIC ACID(89-02-1) <sup>13</sup>C NMR

¹H NMR	399.65 MHz
C₆ H₄ N₂ O₇ S	0.033 g : 0.5 ml DMSO-d₆
2,4-dinitrobenzenesulfonic acid

    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