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Back ChemicalBook Home>CAS DataBase List>3185-99-7More Spectrum> 1-Methyl-4-(methylsulfonyl)-benzene(3185-99-7) IR2

1-Methyl-4-(methylsulfonyl)-benzene(3185-99-7) IR2

Molecular FormulaC8H10O2S

Molecular Weight170.23

InChIInChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3

InChIKey YYDNBUBMBZRNQQ-UHFFFAOYSA-N

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


  • Mass

    MS-NW-7670          
    methyl p-tolyl sulfone
    C8H10O2S            (Mass of molecular ion:    170)
    

       Source Temperature: 260 °C
       Sample Temperature: 170 °C
       Reservoir, 75 eV
    

          15.0       2.4
          27.0       1.3
          28.0       1.9
          38.0       1.1
          39.0      10.2
          41.0       2.5
          45.0       1.0
          50.0       2.7
          51.0       4.7
          52.0       1.3
          53.0       1.1
          62.0       2.2
          63.0       6.7
          64.0       1.9
          65.0      19.9
          66.0       1.2
          77.0       6.9
          78.0       1.4
          79.0       5.3
          89.0       5.4
          90.0       2.3
          91.0     100.0
          92.0       7.8
         107.0      26.0
         108.0       3.8
         139.0       1.7
         155.0      31.0
         156.0       2.8
         157.0       1.6
         170.0      26.8
         171.0       2.7
         172.0       1.5
    

400 MHz in CDCl3


  • 1H NMR 399.65 MHz
    C8 H10 O2 S 0.042 g : 0.5 ml CDCl3
    methyl p-tolyl sulfone
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.826 B 7.370 C 3.040 D 2.453

         Hz     ppm     Int.
    

       3133.91   7.842     40
       3131.96   7.837    209
       3130.25   7.833     81
       3125.49   7.821     82
       3123.66   7.816    223
       3121.83   7.812     46
       2952.15   7.387     36
       2950.20   7.382    164
       2949.58   7.381    182
       2947.51   7.376     67
       2943.60   7.366     61
       2941.65   7.361    172
       2940.92   7.359    152
       1215.33   3.041   1000
        980.35   2.454    574
    

in CDCl3



KBr disc



nujol mull



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