Thiophenol(108-98-5) MS

Product NameThiophenol

CAS 108-98-5

Molecular FormulaC6H6S

Molecular Weight110.18

InChIInChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H

InChIKey RMVRSNDYEFQCLF-UHFFFAOYSA-N

SmilesC1(S)=CC=CC=C1

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Mass

MS-NW-3087          
benzenethiol
C6H6S               (Mass of molecular ion:    110)

   Source Temperature: 280 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      27.0       1.1
      28.0       1.1
      37.0       1.5
      38.0       2.2
      39.0       8.7
      45.0       5.8
      50.0       5.4
      51.0       9.5
      54.0       1.3
      55.0       2.1
      57.0       1.5
      58.0       2.7
      62.0       1.2
      63.0       2.3
      65.0      10.7
      66.0      31.0
      67.0       1.7
      69.0       7.0
      71.0       1.8
      74.0       2.0
      75.0       1.2
      76.0       1.1
      77.0      12.3
      78.0       2.5
      81.0       1.3
      82.0       2.2
      83.0       1.1
      84.0      13.6
     108.0       2.5
     109.0      24.1
     110.0     100.0
     111.0       8.4
     112.0       4.8
     185.0       1.9
     186.0       2.5
     218.0       4.5

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₆ S	0.05 ml : 0.5 ml CDCl₃
benzenethiol

    Assign.     Shift(ppm)

      A          7.42 to 6.97
      B             3.40

     Hz     ppm     Int.

    654.25   7.306     33
    652.13   7.282     64
    650.50   7.264    173
    649.19   7.249     99
    647.75   7.233    224
    647.25   7.228    274
    646.13   7.215    424
    645.00   7.202    841
    643.69   7.188    817
    643.00   7.180    874
    641.38   7.162    307
    639.63   7.142    277
    638.75   7.133    155
    637.81   7.122    194
    636.69   7.110     87
    635.69   7.098     84
    634.81   7.089    101
    634.13   7.081     62
    632.75   7.066     57
    304.56   3.401   1000

in CDCl3

liquid film

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