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120-82-1

三氯苯(120-82-1)核磁图(13CNMR)

产品名称:三氯苯

CAS:120-82-1

分子式:C6H3Cl3

分子量: 181.45

InChI:InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

InChIKey: PBKONEOXTCPAFI-UHFFFAOYSA-N

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

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    Mass

    MS-NW-0787          
    1,2,4-trichlorobenzene
    C6H3Cl3             (Mass of molecular ion:    180)
    

       Source Temperature: 220 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          36.0       2.0
          37.0       5.1
          38.0       1.9
          47.0       1.1
          49.0       3.4
          50.0       7.2
          51.0       1.1
          54.0       2.9
          54.5       3.1
          55.0       2.9
          55.5       1.2
          60.0       1.3
          61.0       2.0
          62.0       1.1
          72.0       7.5
          73.0       8.2
          74.0      19.7
          75.0      11.3
          84.0       6.9
          85.0       3.4
          86.0       2.4
          87.0       1.0
          90.0       6.7
          91.0       6.3
          92.0       2.1
         108.0       2.5
         109.0      19.7
         110.0       4.3
         111.0       6.6
         112.0       1.2
         144.0       2.8
         145.0      27.9
         146.0       3.6
         147.0      18.1
         148.0       1.5
         149.0       2.9
         180.0     100.0
         181.0       7.5
         182.0      97.2
         183.0       6.6
         184.0      30.9
         185.0       2.1
         186.0       3.3
         214.0       1.1
         216.0       1.4
    

parameter in CDCl3

90 MHz in CDCl3

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    1H NMR 300 MHz
    C6 H3 Cl3 in CCl4
    1,2,4-trichlorobenzene
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.36 D(B) 7.12 D(C) 7.27 J(A,B) 2.2 J(A,C) 0.5 J(B,C) 8.2 DISCHLER,B. ANGEW.CHEM. 78, 653 (1966)

         Hz     ppm     Int.
    

       2208.93   7.363    864
       2207.10   7.357    901
       2206.76   7.356    903
       2185.64   7.285    695
       2185.30   7.284    691
       2177.45   7.258   1000
       2140.80   7.136    762
       2138.62   7.129    718
       2132.60   7.109    530
       2130.42   7.101    503
    

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    1H NMR 89.56 MHz
    C6 H3 Cl3 0.05 ml : 0.5 ml CDCl3
    1,2,4-trichlorobenzene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.419 B 7.323 C 7.158 J(A,C)=2.3HZ. J(B,C)=8.6HZ.

         Hz     ppm     Int.
    

        665.63   7.433    648
        663.31   7.407    806
        661.69   7.389    444
        653.13   7.293   1000
        650.25   7.261     35
        649.69   7.255     33
        648.63   7.243     27
        644.56   7.197    730
        642.25   7.172    617
        639.56   7.142     27
        635.94   7.101    268
        634.63   7.087     54
        633.69   7.076    241
    

in CDCl3

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liquid film

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4880 A,200 M,liquid

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