2051-62-9

4-氯联苯(2051-62-9)Raman光谱

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

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

¹H NMR	89.56 MHz
C₁₂ H₉ Cl	0.044 g : 0.5 ml CDCl₃
4-chlorobiphenyl

    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

¹H NMR	300 MHz
C₁₂ H₉ Cl	1.86 mol% in CDCl₃
4-chlorobiphenyl

    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