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108-40-7

3-甲基苯硫酚(108-40-7)核磁图(13CNMR)

产品名称:3-甲基苯硫酚

CAS:108-40-7

分子式:C7H8S

分子量: 124.2

InChI:InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

InChIKey: WRXOZRLZDJAYDR-UHFFFAOYSA-N

Smiles:C1(S)=CC=CC(C)=C1

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    Mass

    MS-NW-0807          
    m-toluenethiol
    C7H8S               (Mass of molecular ion:    124)
    

       Source Temperature: 220 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          27.0       1.6
          38.0       1.8
          39.0       9.3
          41.0       1.6
          43.0       1.0
          45.0      11.2
          47.0       1.5
          50.0       2.7
          51.0       4.9
          52.0       1.3
          53.0       2.1
          58.0       1.6
          59.0       1.1
          60.0       1.7
          61.0       2.7
          62.0       5.0
          63.0       6.7
          64.0       1.4
          65.0       8.5
          69.0       5.5
          70.0       1.0
          71.0       1.8
          72.0       1.5
          74.0       1.1
          77.0       9.9
          78.0       3.8
          79.0       9.2
          80.0       3.7
          81.0       1.0
          82.0       2.0
          83.0       5.5
          84.0       2.0
          85.0       3.5
          89.0       5.4
          90.0       5.4
          91.0     100.0
          92.0       7.9
          93.0       1.1
          95.0       1.0
          97.0       3.4
         108.0       2.9
         109.0       3.1
         121.0       4.6
         122.0       1.2
         123.0      19.6
         124.0      90.4
         125.0       8.5
         126.0       4.3
         147.0       1.6
         246.0       5.2
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C7 H8 S 0.04 ml : 0.5 ml CDCl3
    m-toluenethiol
    ChemicalStructure
        Assign.     Shift(ppm)
    A 6.85 to 7.14 B 3.38 C 2.276

         Hz     ppm     Int.
    

        638.69   7.132     47
        637.44   7.118    116
        635.00   7.091    195
        633.81   7.077    162
        632.19   7.059    590
        629.00   7.024     67
        628.31   7.016     53
        625.75   6.987     99
        625.19   6.981     93
        624.19   6.970     69
        622.06   6.946     74
        619.63   6.919     56
        619.13   6.914     44
        618.38   6.905     39
        617.44   6.895     35
        615.13   6.869     27
        302.31   3.376    574
        204.19   2.280   1000
        203.63   2.274    945
    

in CDCl3

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CCl4 solution

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liquid film

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