616-84-2

2-Nitroaniline-4-sulfonic acid(616-84-2) ¹³C NMR

Product Name2-Nitroaniline-4-sulfonic acid

CAS 616-84-2

Molecular FormulaC6H6N2O5S

Molecular Weight218.19

InChIInChI=1S/C6H6N2O5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,7H2,(H,11,12,13)

InChIKey VZLLZDZTQPBHAZ-UHFFFAOYSA-N

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

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2-Nitroaniline-4-sulfonic acid(616-84-2) <sup>13</sup>C NMR
Mass

MS-NW-0737          
3-nitrosulfanilic acid
C6H6N2O5S           (Mass of molecular ion:    218)

   Source Temperature: 170 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      16.0       5.5
      17.0       7.2
      18.0      22.4
      26.0       2.0
      27.0       5.8
      28.0      15.4
      29.0       1.6
      30.0       4.2
      32.0       2.1
      37.0       3.3
      38.0       7.0
      39.0      17.5
      40.0       2.5
      41.0       8.7
      42.0       3.6
      43.0       4.6
      44.0      10.5
      48.0       6.1
      50.0       4.1
      51.0       6.3
      52.0      14.8
      53.0       5.3
      54.0       3.0
      55.0       5.1
      56.0       2.7
      57.0       4.2
      60.0       1.4
      61.0       2.6
      62.0       4.7
      63.0      12.6
      64.0      14.0
      65.0      62.9
      66.0       9.0
      67.0       3.1
      68.0       1.9
      69.0       3.7
      70.0       2.2
      71.0       2.4
      73.0       1.6
      74.0       1.8
      75.0       2.3
      76.0       2.3
      77.0       7.6
      78.0       4.2
      79.0       3.5
      80.0      13.9
      81.0       3.2
      82.0       1.7
      83.0       2.9
      84.0       2.4
      85.0       1.4
      89.0       1.2
      90.0       4.8
      91.0      10.9
      92.0      59.8
      93.0       5.6
      94.0       1.1
      95.0       2.0
      96.0       1.6
      97.0       2.2
      98.0       2.2
     103.0       1.1
     104.0       3.1
     105.0       1.4
     106.0       1.2
     107.0       2.6
     108.0       9.7
     109.0       1.7
     111.0       1.5
     115.0       1.7
     119.0       1.2
     120.0       1.9
     121.0       4.4
     122.0       3.8
     123.0       1.1
     124.0       1.1
     138.0     100.0
     139.0       6.9
     140.0       1.5
     141.0       1.4
     143.0       1.8
     172.0       1.6
     188.0       2.2
     218.0       3.7
     223.0       1.1

parameter in D2O

2-Nitroaniline-4-sulfonic acid(616-84-2) <sup>13</sup>C NMR

¹H NMR	300 MHz
C₆ H₆ N₂ O₅ S	saturated in D₂O
3-nitrosulfanilic acid

    Parameter     ppm  Hz

      D(A)         8.401
      D(B)         7.659
      D(C)         6.961
       J(A,B)          2.1
       J(A,C)          0.4
       J(B,C)          8.9

     Hz     ppm     Int.

   2521.34   8.404    983
   2519.28   8.398   1000
   2303.28   7.678    579
   2301.20   7.671    570
   2294.39   7.648    631
   2292.30   7.641    619
   2092.67   6.976    987
   2083.76   6.946    896

in D2O