4-Nitrotoluene-2-sulfonic Acid(121-03-9) IR1

Product Name4-Nitrotoluene-2-sulfonic Acid

CAS 121-03-9

Molecular FormulaC7H7NO5S

Molecular Weight217.2

InChIInChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)

InChIKey ZDTXQHVBLWYPHS-UHFFFAOYSA-N

SmilesC1(S(O)(=O)=O)=CC([N+]([O-])=O)=CC=C1C

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4-Nitrotoluene-2-sulfonic Acid(121-03-9) IR1
Mass

MS-IW-3896          
2-methyl-5-nitrobenzenesulfonic acid
C7H7NO5S 2H2O       (Mass of molecular ion:    217)

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

      18.0       2.9
      27.0       1.8
      28.0       1.7
      30.0      10.1
      38.0       2.5
      39.0      16.6
      40.0       2.3
      41.0       1.4
      43.0       3.7
      45.0       1.7
      50.0       5.4
      51.0      15.5
      52.0       7.4
      53.0       5.9
      55.0       1.8
      61.0       1.9
      62.0       8.8
      63.0      36.4
      64.0       8.6
      65.0       5.4
      66.0       2.8
      67.0       1.8
      69.0       1.7
      74.0       2.6
      75.0       2.7
      76.0       1.9
      77.0      48.9
      78.0      16.7
      79.0       5.9
      81.0       1.4
      85.0       1.2
      86.0       2.2
      87.0       2.7
      88.0       1.7
      89.0      51.1
      90.0      11.4
      91.0       1.3
      94.0       2.0
      95.0       3.7
      97.0       6.0
     105.0      48.9
     106.0       9.5
     107.0       3.7
     108.0       1.0
     109.0       1.0
     121.0       1.0
     123.0      16.2
     124.0       1.4
     125.0       2.4
     135.0      34.0
     136.0       6.1
     151.0       1.4
     170.0       3.8
     171.0      13.3
     172.0       1.4
     181.0       1.4
     182.0      20.0
     183.0       2.0
     184.0       1.3
     187.0       2.3
     199.0       5.0
     200.0      16.9
     201.0       3.5
     202.0       1.1
     217.0     100.0
     218.0       9.3
     219.0       5.8

400 MHz in D2O

4-Nitrotoluene-2-sulfonic Acid(121-03-9) IR1

¹H NMR	399.65 MHz
C₇ H₇ N O₅ S	0.048 g : 0.5 ml D₂O
2-methyl-5-nitrobenzenesulfonic acid

    Assign.     Shift(ppm)

      A             8.579
      B             8.150
      C             7.491
      E             2.698
     
     THE SOLVENT SIGNAL REMOVED.

     Hz     ppm     Int.

   3429.93   8.583    203
   3427.61   8.577    208
   3262.82   8.165    122
   3260.25   8.158    118
   3254.39   8.144    130
   3251.83   8.137    125
   2998.17   7.502    150
   2997.80   7.502    150
   2989.75   7.481    141
   2989.38   7.480    141
   1078.25   2.698   1000

in D2O