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Back ChemicalBook Home>CAS DataBase List>108-90-7More Spectrum> Chlorobenzene(108-90-7) 13C NMR

Chlorobenzene(108-90-7) 13C NMR

Product NameChlorobenzene

CAS108-90-7

Molecular FormulaC6H5Cl

Molecular Weight112.56

InChIInChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H

InChIKey MVPPADPHJFYWMZ-UHFFFAOYSA-N

SmilesC1(Cl)=CC=CC=C1


  • Mass

    MS-NW-5495          
    chlorobenzene
    C6H5Cl              (Mass of molecular ion:    112)
    

       Source Temperature: 250 °C
       Sample Temperature: 190 °C
       Reservoir, 75 eV
    

          27.0       1.2
          37.0       2.5
          38.0       6.2
          39.0       1.7
          49.0       1.9
          50.0      12.3
          51.0      16.0
          52.0       1.5
          56.0       3.3
          57.0       1.0
          73.0       2.3
          74.0       5.2
          75.0       5.3
          76.0       4.3
          77.0      52.0
          78.0       3.5
         112.0     100.0
         113.0       6.8
         114.0      31.8
         115.0       2.2
    

90 MHz in CDCl3

parameter in CDCl3


  • 1H NMR 89.56 MHz
    C6 H5 Cl 0.04 ml : 0.5 ml CDCl3
    chlorobenzene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.43 to 7.14

         Hz     ppm     Int.
    

        662.19   7.394     45
        659.81   7.368     83
        659.19   7.361    119
        658.44   7.352     91
        657.19   7.338    111
        656.13   7.327    139
        654.94   7.313    334
        653.00   7.292    851
        652.50   7.286    568
        651.88   7.279    723
        651.31   7.273   1000
        650.31   7.262    452
        649.25   7.250    180
        648.25   7.239    366
        646.38   7.218    191
        645.75   7.211    113
        645.31   7.206     87
        643.94   7.191    115
        643.25   7.183    144
        642.31   7.172     61
        641.44   7.163     33
    


  • 1H NMR 300 MHz
    C6 H5 Cl 5.0 mol% in CCl4
    chlorobenzene
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.279 D(B) 7.225 D(C) 7.162 J(A,A') 2.27 J(A,B) 8.05 J(A,B') 0.44 J(A,C) 1.17 J(A',B) 0.44 J(A',B') 8.05 J(A',C) 1.17 J(B,B') 1.70 J(B,C) 7.46 J(B',C) 7.46 HAYAMIZU,K. ET AL. J.MOL.SPECTROSC. 25, 422 (1968)

         Hz     ppm     Int.
    

       2189.82   7.299    299
       2188.10   7.294    500
       2185.79   7.286    185
       2182.09   7.274    503
       2181.08   7.270    787
       2180.42   7.268    771
       2179.78   7.266    970
       2177.21   7.257    196
       2175.76   7.253    377
       2174.35   7.248    517
       2172.04   7.240    163
       2170.13   7.234    198
       2168.36   7.228    653
       2167.57   7.225   1000
       2165.81   7.219    340
       2161.58   7.205    271
       2160.07   7.200    474
       2159.22   7.197    292
       2157.23   7.191     85
       2155.70   7.186    288
       2154.00   7.180    472
       2152.39   7.175    217
       2150.01   7.167    159
       2147.09   7.157    380
       2143.95   7.146     80
       2141.64   7.139     75
       2140.28   7.134    111
       2138.66   7.129     60
    

in CDCl3



CCl4 solution



liquid film



4880 A,100M,liquid



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