Benzyl mercaptan(100-53-8) MS

Product NameBenzyl mercaptan

CAS 100-53-8

Molecular FormulaC7H8S

Molecular Weight124.2

InChIInChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

InChIKey UENWRTRMUIOCKN-UHFFFAOYSA-N

SmilesC1(CS)=CC=CC=C1

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Benzyl mercaptan(100-53-8) MS
Mass

MS-NW-3729          
alpha-toluenethiol
C7H8S               (Mass of molecular ion:    124)

   Source Temperature: 270 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      38.0       1.3
      39.0       6.1
      41.0       1.2
      45.0       8.3
      50.0       2.1
      51.0       4.6
      52.0       1.1
      61.0       1.1
      62.0       2.3
      63.0       4.1
      64.0       1.1
      65.0      11.6
      77.0       3.2
      78.0       1.4
      79.0       1.1
      89.0       3.3
      90.0       1.6
      91.0     100.0
      92.0       8.3
     121.0       1.6
     123.0       1.0
     124.0      32.0
     125.0       2.9
     126.0       1.6

90 MHz in CDCl3

Benzyl mercaptan(100-53-8) MS

¹H NMR	89.56 MHz
C₇ H₈ S	0.04 ml : 0.5 ml CDCl₃
alpha-toluenethiol

    Assign.     Shift(ppm)

      A          7.45 to 7.06
      B             3.701
      C             1.726
     
     J(B,C)=7.6 HZ.

     Hz     ppm     Int.

    664.50   7.420     31
    658.25   7.350     40
    657.50   7.342     47
    656.06   7.326     34
    654.19   7.305    156
    652.75   7.289    299
    651.75   7.278   1000
    650.44   7.263    292
    649.13   7.248    131
    648.56   7.242    174
    646.50   7.219     45
    646.06   7.214     47
    643.50   7.186     40
    335.50   3.747    419
    327.94   3.662    470
    161.88   1.808    277
    154.50   1.726    372
    146.81   1.640    245

in CDCl3