3773-14-6

2,4,5-三氯苯硫醇(3773-14-6)质谱(MS)

产品名称:2,4,5-三氯苯硫醇

CAS:3773-14-6

分子式:C6H3Cl3S

分子量: 213.51

InChI:InChI=1S/C6H3Cl3S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

InChIKey: JARIALSGFXECCH-UHFFFAOYSA-N

Smiles:C1(S)=CC(Cl)=C(Cl)C=C1Cl

¹HNMR

IR1

IR2

Mass

MS-NW-1387          
2,4,5-trichlorobenzenethiol
C6H3Cl3S            (Mass of molecular ion:    212)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       1.5
      35.0       1.1
      36.0       2.6
      37.0       4.8
      38.0       1.3
      44.0       1.9
      45.0       6.7
      47.0       1.5
      49.0       1.9
      50.0       2.0
      52.5       2.6
      53.0       3.3
      57.0       1.8
      58.0       1.0
      60.0       2.0
      61.0       7.2
      62.0       8.3
      63.0       3.1
      68.0       1.6
      69.0      15.3
      70.0       4.2
      70.5       1.7
      71.0       5.6
      72.0       3.8
      73.0       5.8
      74.0       6.7
      75.0       1.2
      79.0      10.9
      81.0       5.9
      82.0       2.2
      83.0       1.8
      84.0       3.2
      85.0       1.2
      86.0       1.1
      88.0       8.7
      88.5       2.8
      89.0       6.1
      89.5       2.0
      90.0       1.4
      91.0       1.2
      92.0       1.8
      93.0       3.1
      95.0       1.0
      96.0       2.2
      97.0      11.5
      98.0       1.3
      99.0       3.6
     103.0       3.5
     105.0       5.9
     106.0      10.8
     107.0       9.3
     108.0       5.1
     109.0       5.1
     110.0       1.3
     111.0       1.3
     115.0       1.0
     116.0       3.0
     118.0       2.1
     131.0       1.4
     133.0       5.5
     135.0       3.3
     140.0       2.1
     141.0      13.9
     142.0      29.4
     143.0       9.2
     144.0      12.0
     145.0       2.5
     146.0       1.4
     152.0       2.3
     154.0       1.4
     167.0       2.4
     168.0       1.8
     169.0       2.4
     170.0       1.6
     176.0      28.9
     177.0      82.1
     178.0      26.1
     179.0      58.1
     180.0      11.2
     181.0      12.3
     182.0       4.2
     183.0       1.0
     184.0       1.1
     211.0       6.3
     212.0     100.0
     213.0      13.5
     214.0      99.5
     215.0       9.2
     216.0      34.9
     217.0       2.7
     218.0       4.9

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₃ Cl₃ S	0.047 g : 0.5 ml CDCl₃
2,4,5-trichlorobenzenethiol

    Assign.     Shift(ppm)

      A             7.453
      B             7.416
      C             3.918

     Hz     ppm     Int.

    667.31   7.451    958
    664.25   7.417   1000
    657.25   7.339     28
    656.25   7.328     25
    655.69   7.322     25
    353.19   3.944     39
    350.19   3.911    993
    347.13   3.876     57
    344.94   3.852     24

KBr disc