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13608-87-2

2',3',4'-三氯苯乙酮(13608-87-2)核磁图(13CNMR)

分子式:C8H5Cl3O

分子量: 223.48

InChI:InChI=1S/C8H5Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3

InChIKey: BXJZZJYNVIDEKG-UHFFFAOYSA-N

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

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    Mass

    MS-NW-6755          
    2',3',4'-trichloroacetophenone
    C8H5Cl3O            (Mass of molecular ion:    222)
    

       Source Temperature: 200 °C
       Sample Temperature: 190 °C
       Reservoir, 75 eV
    

          15.0       2.6
          36.0       1.1
          37.0       1.8
          42.0       1.5
          43.0      46.9
          44.0       1.2
          49.0       1.3
          50.0       1.5
          61.0       2.2
          62.0       1.4
          71.5       1.7
          72.0       2.1
          72.5       1.2
          73.0       4.8
          74.0      10.9
          75.0       2.0
          84.0       4.8
          85.0       1.8
          86.0       2.1
          97.0       1.8
          98.0       1.1
         103.5       3.0
         104.5       2.9
         108.0       5.5
         109.0       9.3
         110.0       2.5
         111.0       3.3
         123.0       1.6
         143.0       7.1
         144.0       5.8
         145.0       5.8
         146.0       4.0
         147.0       1.5
         159.0       1.0
         179.0      22.2
         180.0       2.7
         181.0      21.2
         182.0       2.4
         183.0       7.0
         207.0     100.0
         208.0       7.9
         209.0      96.7
         210.0       7.7
         211.0      31.5
         212.0       2.6
         213.0       3.6
         222.0      27.1
         223.0       2.6
         224.0      26.0
         225.0       2.5
         226.0       8.5
         228.0       1.0
    

parameter in CDCl3

400 MHz in CDCl3

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    1H NMR 300 MHz
    C8 H5 Cl3 O 0.038 g : 0.5 ml CDCl3
    2',3',4'-trichloroacetophenone
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.438 D(B) 7.338 J(A,B) 8.37 D(C) 2.627

         Hz     ppm     Int.
    

       2236.15   7.454    122
       2227.84   7.426    212
       2205.02   7.350    212
       2196.71   7.322    122
        788.09   2.627   1000
    

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    1H NMR 399.65 MHz
    C8 H5 Cl3 O 0.041 g : 0.5 ml CDCl3
    2',3',4'-trichloroacetophenone
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.455 B 7.338 C 2.634

         Hz     ppm     Int.
    

       2984.38   7.468    164
       2976.07   7.447    242
       2936.28   7.348    230
       2927.98   7.327    176
       1055.54   2.642     42
       1052.73   2.635   1000
       1049.44   2.626     26
    

in CDCl3

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KBr disc

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nujol mull

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