88-44-8

4-Aminotoluene-3-sulfonic acid(88-44-8) IR2

Product Name4-Aminotoluene-3-sulfonic acid

CAS 88-44-8

Molecular FormulaC7H9NO3S

Molecular Weight187.22

InChIInChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)

InChIKey LTPSRQRIPCVMKQ-UHFFFAOYSA-N

SmilesC1(S(O)(=O)=O)=CC(C)=CC=C1N

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4-Aminotoluene-3-sulfonic acid(88-44-8) IR2
Mass

MS-NW-3293          
2-amino-5-methylbenzenesulfonic acid
C7H9NO3S            (Mass of molecular ion:    187)

   Source Temperature: 230 °C
   Sample Temperature: 220 °C
   Direct, 75 eV

      17.0       3.3
      18.0      11.8
      26.0       3.4
      27.0       8.7
      28.0       9.0
      30.0       1.8
      32.0       1.8
      34.0       1.1
      36.0       1.2
      37.0       2.6
      38.0       4.7
      39.0      13.9
      40.0       2.2
      41.0       4.4
      42.0       2.5
      45.0       1.0
      48.0       9.7
      49.0       1.5
      50.0      10.8
      51.0      21.3
      52.0      19.0
      53.0       9.2
      54.0       5.0
      55.0       1.0
      61.0       1.7
      62.0       3.5
      63.0       7.2
      64.0      10.4
      65.0       7.6
      66.0       5.1
      67.0       2.9
      74.0       2.5
      75.0       3.1
      76.0       7.9
      77.0      38.1
      78.0      34.9
      79.0      16.5
      80.0       4.1
      81.0       2.0
      89.0       2.3
      90.0       1.5
      91.0       3.7
      92.0       2.1
      93.0       4.0
      94.0       6.3
     102.0       1.3
     103.0       6.4
     104.0     100.0
     105.0      53.0
     106.0      40.6
     107.0      16.9
     108.0       1.6
     120.0       2.1
     122.0       4.4
     123.0       1.0
     152.0       2.4
     168.0       3.2
     169.0      10.0
     170.0       1.2
     186.0       3.6
     187.0      62.5
     188.0       5.8
     189.0       3.5

400 MHz in DMSO-d6

90 MHz in DMSO-d6

4-Aminotoluene-3-sulfonic acid(88-44-8) IR2

¹H NMR	399.65 MHz
C₇ H₉ N O₃ S	0.040 g : 0.5 ml DMSO-d₆
2-amino-5-methylbenzenesulfonic acid

    Assign.     Shift(ppm)

      A             9.68
      B             7.601
      C             7.297
      D             7.243
      E             2.330

     Hz     ppm     Int.

   3870.09   9.684     72
   3038.79   7.604    233
   3037.41   7.601    237
   2922.36   7.313     86
   2920.99   7.309     86
   2914.28   7.293    160
   2912.90   7.289    158
   2897.80   7.251    299
   2889.71   7.231    157
    931.40   2.331   1000

4-Aminotoluene-3-sulfonic acid(88-44-8) IR2

¹H NMR	89.56 MHz
C₇ H₉ N O₃ S	0.041 g : 0.5 ml DMSO-d₆
2-amino-5-methylbenzenesulfonic acid

    Assign.     Shift(ppm)

      A             7.9
      B             7.60
      C             7.28
      D             7.25
      E             2.330

     Hz     ppm     Int.

    702.56   7.845    180
    686.00   7.660     29
    685.25   7.652     28
    684.50   7.643     28
    681.06   7.605    210
    680.19   7.595    247
    679.56   7.588    232
    660.06   7.371     30
    651.50   7.275    265
    650.06   7.259    572
    642.00   7.169     36
    641.25   7.161     28
    208.56   2.329   1000

in DMSO-d6