4-Chlorobenzenesulfonic acid(98-66-8) MS

Product Name4-Chlorobenzenesulfonic acid

CAS 98-66-8

Molecular FormulaC6H5ClO3S

Molecular Weight192.62

InChIInChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)

InChIKey RJWBTWIBUIGANW-UHFFFAOYSA-N

SmilesC1(S(O)(=O)=O)=CC=C(Cl)C=C1

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4-Chlorobenzenesulfonic acid(98-66-8) MS
Mass

MS-NW-0380          
p-chlorobenzenesulfonic acid
C6H5ClO3S           (Mass of molecular ion:    192)

   Source Temperature: 150 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      17.0       1.2
      18.0       6.1
      27.0       1.0
      28.0       1.2
      37.0       3.0
      38.0       4.5
      39.0       4.7
      45.0       1.3
      48.0       4.2
      49.0       2.3
      50.0      29.3
      51.0      12.4
      53.0       1.1
      61.0       2.7
      62.0       2.2
      63.0       5.7
      64.0       5.4
      65.0      11.9
      69.0       2.0
      73.0       7.3
      74.0      18.6
      75.0      62.0
      76.0      11.1
      77.0       2.7
      80.0       5.9
      81.0       1.6
      84.0       2.5
      85.0       6.9
      86.0       1.0
      87.0       2.3
      92.0       1.6
      93.0       2.2
      94.0       1.2
      99.0      27.3
     100.0       6.8
     101.0       9.1
     102.0       2.1
     108.0       2.1
     110.0       3.4
     111.0      71.5
     112.0       6.9
     113.0      23.1
     114.0       1.9
     127.0      26.9
     128.0      97.0
     129.0      14.5
     130.0      31.4
     131.0       2.4
     135.0       3.1
     158.0       1.0
     159.0       1.3
     175.0      10.6
     177.0       4.1
     192.0     100.0
     193.0       7.6
     194.0      37.2
     195.0       2.8
     196.0       1.7

90 MHz in D2O

4-Chlorobenzenesulfonic acid(98-66-8) MS

¹H NMR	89.56 MHz
C₆ H₅ Cl O₃ S	0.050 g : 0.5 ml D₂O
p-chlorobenzenesulfonic acid

    Assign.     Shift(ppm)

      A             7.801
      B             7.537
     
     THE SOLVENT SIGNAL REMOVED.

     Hz     ppm     Int.

    704.44   7.866    516
    702.63   7.846    206
    697.63   7.790    312
    695.81   7.770    960
    693.69   7.746    209
    680.00   7.593    245
    677.94   7.570   1000
    676.31   7.552    284
    676.00   7.549    285
    671.00   7.493    233
    669.50   7.476    508

in D2O