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95-95-4

2,4,5-三氯苯酚(95-95-4)核磁图(13CNMR)

产品名称:2,4,5-三氯苯酚

CAS:95-95-4

分子式:C6H3Cl3O

分子量: 197.45

InChI:InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

InChIKey: LHJGJYXLEPZJPM-UHFFFAOYSA-N

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

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    Mass

    MS-NW-1449          
    2,4,5-trichlorophenol
    C6H3Cl3O            (Mass of molecular ion:    196)
    

       Source Temperature: 260 °C
       Sample Temperature: 170 °C
       Reservoir, 75 eV
    

          28.0       1.2
          29.0       1.3
          36.0       1.8
          37.0       5.2
          38.0       1.7
          47.0       1.6
          48.0       9.7
          48.5       1.8
          49.0       4.9
          50.0       2.0
          53.0       5.9
          60.0       3.0
          61.0      10.8
          62.0      14.5
          63.0       6.4
          66.0       4.8
          67.0       2.9
          71.0       1.4
          72.0       4.3
          73.0       7.8
          74.0       2.3
          75.0       2.1
          80.0       2.7
          81.0       1.7
          83.0       3.0
          84.0       1.4
          85.0       2.1
          87.0       1.3
          96.0       3.4
          97.0      42.1
          98.0       7.0
          99.0      16.8
         100.0       2.3
         107.0       4.4
         108.0       1.1
         109.0       3.1
         132.0      27.0
         133.0      14.2
         134.0      17.9
         135.0       9.1
         136.0       3.3
         137.0       1.5
         160.0       5.0
         161.0       1.5
         162.0       3.5
         163.0       1.0
         167.0       2.7
         169.0       2.7
         192.0       1.5
         196.0     100.0
         197.0       6.9
         198.0      95.0
         199.0       6.4
         200.0      30.4
         201.0       2.0
         202.0       3.3
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C6 H3 Cl3 O 0.042 g : 0.5 ml CDCl3
    2,4,5-trichlorophenol
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.41 B 7.13 C 5.57

         Hz     ppm     Int.
    

        663.19   7.405   1000
        638.50   7.130    908
        636.56   7.108     30
        498.75   5.569    283
    

in CDCl3

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CCl4 solution

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KBr disc

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nujol mull

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