4-Methylsulfuryl chlorobenzene(98-57-7) IR2

Product Name4-Methylsulfuryl chlorobenzene

CAS 98-57-7

Molecular FormulaC7H7ClO2S

Molecular Weight190.65

InChIInChI=1S/C7H7ClO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3

InChIKey LMCOQDVJBWVNNI-UHFFFAOYSA-N

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

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Mass

MS-IW-2637          
p-chlorophenyl methyl sulfone
C7H7ClO2S           (Mass of molecular ion:    190)

   Source Temperature: 230 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      15.0       3.7
      28.0       8.3
      29.0       2.7
      31.0       5.4
      32.0       4.3
      37.0       1.4
      38.0       2.1
      39.0       2.1
      45.0       2.1
      49.0       1.4
      50.0      19.8
      51.0       8.9
      61.0       2.1
      62.0       1.5
      63.0       5.4
      64.0       1.5
      65.0       1.4
      69.0       1.7
      73.0       4.6
      74.0      11.3
      75.0      42.3
      76.0       9.4
      77.0       1.3
      79.0       1.4
      84.0       1.5
      85.0       5.0
      87.0       2.1
      89.0       1.0
      99.0      12.0
     101.0       3.9
     108.0       1.3
     111.0     100.0
     112.0       7.2
     113.0      32.8
     114.0       2.8
     125.0       1.0
     127.0      38.1
     128.0      14.5
     129.0      12.9
     130.0       4.7
     131.0       2.0
     141.0       1.9
     159.0       2.7
     161.0       1.8
     175.0      41.2
     176.0       3.1
     177.0      15.8
     178.0       1.1
     190.0      32.3
     191.0       2.7
     192.0      11.8
     193.0       1.0
     196.0       4.3
     198.0       1.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₇ Cl O₂ S	0.042 g : 0.5 ml CDCl₃
p-chlorophenyl methyl sulfone

    Assign.     Shift(ppm)

      A             7.897
      B             7.561
      C             3.068

     Hz     ppm     Int.

   3163.09   7.915     36
   3160.64   7.909    241
   3158.69   7.904     88
   3153.93   7.892     92
   3151.98   7.887    284
   3149.54   7.881     39
   3028.44   7.578     45
   3026.00   7.572    282
   3024.05   7.567     95
   3019.29   7.555     90
   3017.21   7.550    256
   3014.89   7.544     34
   1226.32   3.069   1000

in CDCl3