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2051-62-9

4-氯联苯(2051-62-9)红外图谱(IR2)

产品名称:4-氯联苯

CAS:2051-62-9

分子式:C12H9Cl

分子量: 188.65

InChI:InChI=1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H

InChIKey: FPWNLURCHDRMHC-UHFFFAOYSA-N

Smiles:C1(C2=CC=CC=C2)=CC=C(Cl)C=C1

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    Mass

    MS-NW-4481          
    4-chlorobiphenyl
    C12H9Cl             (Mass of molecular ion:    188)
    

       Source Temperature: 230 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          39.0       1.7
          50.0       3.1
          51.0       4.1
          62.0       1.7
          63.0       6.3
          74.0       2.6
          75.0       5.0
          75.5       1.8
          76.0      14.4
          76.5       2.5
          77.0       2.7
          81.0       1.4
          87.0       1.1
          94.0       4.4
          95.0       1.4
          99.0       1.1
         101.0       1.5
         102.0       1.5
         125.0       1.2
         126.0       3.0
         127.0       3.5
         149.0       1.4
         150.0       3.3
         151.0       9.7
         152.0      36.8
         153.0      20.4
         154.0       2.5
         162.0       1.0
         188.0     100.0
         189.0      13.6
         190.0      33.3
         191.0       4.4
    

90 MHz in CDCl3

parameter in CDCl3

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    1H NMR 89.56 MHz
    C12 H9 Cl 0.044 g : 0.5 ml CDCl3
    4-chlorobiphenyl
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.65 to 7.26

         Hz     ppm     Int.
    

        680.50   7.599     65
        679.19   7.584     72
        678.50   7.576     80
        676.56   7.555    203
        675.63   7.544    206
        675.06   7.538    235
        673.81   7.524    153
        673.13   7.516    180
        672.00   7.504    381
        670.19   7.484    495
        669.38   7.475    273
        667.69   7.456   1000
        666.13   7.438    366
        664.94   7.425    460
        663.81   7.412    851
        663.44   7.408    880
        662.00   7.392    358
        660.88   7.380    187
        660.06   7.371    225
        658.94   7.358    330
        657.13   7.338    291
        655.38   7.318    163
        654.63   7.310    235
        653.19   7.294     88
        652.13   7.282     40
    

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    1H NMR 300 MHz
    C12 H9 Cl 1.86 mol% in CDCl3
    4-chlorobiphenyl
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.486 D(B) 7.379 J(A,A') 2.34 J(A,B) 8.35 J(A,B') 0.43 J(A',B) 0.43 J(A',B') 8.35 J(B,B') 2.34 D(C) 7.525 D(D) 7.411 D(E) 7.332 J(C,C') 2.07 J(C,D) 7.82 J(C,D') 0.57 J(C,E) 1.20 J(C',D) 0.57 J(C',D') 7.82 J(C',E) 1.20 J(D,D') 1.40 J(D,E) 7.46 J(D',E) 7.46 YANAGISAWA,M. ET AL. MAGN.RESON.CHEM. 25, 184 (1987)

         Hz     ppm     Int.
    

       2262.82   7.543    255
       2261.33   7.538    399
       2259.27   7.531    121
       2255.86   7.520    235
       2255.35   7.518    247
       2254.40   7.515    477
       2253.19   7.511    502
       2250.74   7.502    531
       2248.62   7.495    204
       2244.17   7.481    258
       2241.99   7.473    842
       2239.61   7.465    130
       2231.87   7.440    161
       2230.61   7.435    256
       2228.77   7.429     99
       2223.58   7.412    535
       2221.99   7.407    260
       2219.90   7.400    150
       2217.50   7.392   1000
       2216.02   7.387    409
       2215.40   7.385    475
       2213.80   7.379     79
       2210.89   7.370    203
       2208.78   7.363    490
       2207.04   7.357    176
       2205.65   7.352    274
       2204.25   7.347    140
       2200.84   7.336     86
       2198.42   7.328    244
       2195.79   7.319     56
       2192.52   7.308     47
       2191.19   7.304     77
       2189.87   7.300     40
    

in CDCl3

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KBr disc

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nujol mull

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4880 A,200 M,powder

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