5858-17-3

3,4-二氯苯硫酚(5858-17-3)质谱(MS)

产品名称:3,4-二氯苯硫酚

CAS:5858-17-3

分子式:C6H4Cl2S

分子量: 179.07

InChI:InChI=1S/C6H4Cl2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H

InChIKey: HNJZDPKMMZXSKT-UHFFFAOYSA-N

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

Mass

MS-NW-6654          
3,4-dichlorobenzenethiol
C6H4Cl2S            (Mass of molecular ion:    178)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      35.0       1.0
      36.0       1.9
      37.0       3.5
      38.0       2.0
      39.0       1.6
      44.0       1.3
      45.0       7.9
      49.0       1.8
      50.0       3.9
      51.0       1.1
      52.5       1.4
      53.0       5.8
      53.5       1.4
      54.0       1.3
      57.0       2.7
      58.0       2.6
      60.0       1.1
      61.0       4.0
      62.0       6.0
      63.0       9.6
      69.0       9.0
      70.0       1.0
      71.0       8.9
      71.5       1.0
      72.0       4.5
      73.0       6.2
      74.0       7.5
      75.0       5.3
      79.0       4.3
      81.0       3.8
      82.0       3.9
      83.0       1.2
      84.0       3.3
      85.0       1.9
      86.0       1.0
      89.0       4.1
      90.0       3.0
      92.0       1.0
      93.0       1.1
      97.0       3.3
      99.0       9.6
     101.0       3.0
     103.0       1.0
     105.0       2.1
     106.0       3.4
     107.0       9.8
     108.0      23.1
     109.0       7.2
     110.0       2.6
     111.0       2.9
     116.0       1.2
     118.0       2.9
     120.0       1.0
     133.0       3.4
     134.0       8.5
     135.0       2.7
     136.0       5.8
     138.0       1.1
     141.0       1.0
     142.0      25.8
     143.0      75.5
     144.0      15.3
     145.0      29.4
     146.0       6.5
     147.0       2.7
     148.0       2.9
     152.0       1.2
     177.0       8.0
     178.0     100.0
     179.0      12.7
     180.0      69.1
     181.0       5.8
     182.0      13.6
     183.0       1.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₄ Cl₂ S	0.05 ml : 0.5 ml CDCl₃
3,4-dichlorobenzenethiol

    Assign.     Shift(ppm)

      A             7.31
      B             7.24
      C             7.043
      D             3.489

     Hz     ppm     Int.

    659.38   7.363     33
    655.88   7.324    483
    653.75   7.300    639
    650.63   7.265     94
    648.81   7.245     59
    644.94   7.202    678
    641.44   7.163     51
    640.50   7.152     49
    639.81   7.144     46
    637.56   7.119     44
    637.13   7.115     46
    636.69   7.110     49
    634.50   7.085    446
    632.38   7.061    373
    629.19   7.026     46
    627.63   7.008     42
    626.06   6.991    192
    624.00   6.968    172
    312.56   3.490   1000
    309.94   3.461     34

in CDCl3