2,5-DICHLOROTHIOPHENOL(5858-18-4) MS

Product Name2,5-DICHLOROTHIOPHENOL

CAS 5858-18-4

Molecular FormulaC6H4Cl2S

Molecular Weight179.07

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

InChIKey QIULLHZMZMGGFH-UHFFFAOYSA-N

SmilesC1(S)=CC(Cl)=CC=C1Cl

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Mass

MS-NW-5891          
2,5-dichlorobenzenethiol
C6H4Cl2S            (Mass of molecular ion:    178)

   Source Temperature: 280 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      36.0       2.1
      37.0       3.0
      38.0       2.3
      39.0       1.9
      44.0       1.3
      45.0       5.4
      49.0       1.5
      50.0       3.5
      52.5       1.2
      53.0       5.3
      53.5       1.3
      54.0       1.0
      57.0       1.3
      58.0       2.0
      61.0       3.6
      62.0       4.7
      63.0      10.5
      68.0       1.0
      69.0      12.9
      70.0       1.1
      71.0       6.8
      71.5       1.0
      72.0       3.4
      73.0       5.0
      74.0       5.4
      75.0       4.1
      79.0       4.2
      81.0       3.6
      82.0       4.7
      83.0       1.0
      84.0       1.7
      85.0       1.1
      89.0       3.8
      90.0       2.4
      92.0       1.3
      93.0       1.1
      97.0       2.1
      99.0       5.1
     101.0       1.5
     103.0       1.2
     105.0       1.7
     106.0       2.7
     107.0      16.0
     108.0      16.0
     109.0       4.8
     110.0       1.8
     111.0       2.0
     118.0       2.8
     120.0       1.1
     133.0       2.6
     134.0       3.8
     135.0       1.9
     136.0       2.6
     142.0      25.7
     143.0      57.8
     144.0      14.1
     145.0      23.2
     146.0       5.8
     147.0       2.1
     148.0       2.8
     177.0       5.4
     178.0     100.0
     179.0      11.7
     180.0      68.4
     181.0       5.9
     182.0      13.5
     183.0       1.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₄ Cl₂ S	0.04 ml : 0.5 ml CDCl₃
2,5-dichlorobenzenethiol

    Assign.     Shift(ppm)

      A             7.31
      B             7.25
      C             7.04
      D             3.92
     
     J(A,B)=0.4HZ. J(A,C)=2.3HZ. J(B,C)=8.5HZ.

     Hz     ppm     Int.

    655.88   7.324    455
    655.44   7.319    393
    654.63   7.310    275
    653.50   7.297    466
    653.13   7.293    508
    646.19   7.216    488
    633.94   7.079    482
    632.88   7.067     28
    631.63   7.053    378
    625.44   6.984    206
    623.06   6.957    182
    351.25   3.922   1000
    350.19   3.911     36
    349.81   3.906     37

in CDCl3