3185-99-7

1-Methyl-4-(methylsulfonyl)-benzene(3185-99-7) IR1

Product Name1-Methyl-4-(methylsulfonyl)-benzene

CAS 3185-99-7

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

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1-Methyl-4-(methylsulfonyl)-benzene(3185-99-7) IR1
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

1-Methyl-4-(methylsulfonyl)-benzene(3185-99-7) IR1

¹H NMR	399.65 MHz
C₈ H₁₀ O₂ S	0.042 g : 0.5 ml CDCl₃
methyl p-tolyl sulfone

    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