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

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

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

    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