28469-92-3

2，6-二氯苯乙烯(28469-92-3)核磁图(¹HNMR)

产品名称:2，6-二氯苯乙烯

CAS:28469-92-3

分子式:C8H6Cl2

分子量: 173.04

InChI:InChI=1S/C8H6Cl2/c1-2-6-7(9)4-3-5-8(6)10/h2-5H,1H2

InChIKey: YJCVRMIJBXTMNR-UHFFFAOYSA-N

Smiles:C1(Cl)=CC=CC(Cl)=C1C=C

Mass

MS-NW-3508          
2,6-dichlorostyrene
C8H6Cl2             (Mass of molecular ion:    172)

   Source Temperature: 290 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      26.0       1.3
      27.0       2.4
      36.0       1.6
      37.0       3.5
      38.0       3.0
      39.0       3.2
      49.0       4.1
      49.5       2.2
      50.0      19.9
      50.5       1.1
      51.0      14.6
      52.0       2.2
      60.0       1.2
      61.0       4.3
      62.0       5.2
      63.0       6.2
      68.0       9.6
      68.5       1.1
      69.0       3.3
      72.0       1.0
      73.0       5.5
      74.0      17.2
      75.0      26.4
      76.0       6.4
      77.0       1.7
      84.0       3.1
      85.0       3.8
      86.0       4.1
      87.0       3.5
      89.0       1.3
      97.0       2.3
      98.0       3.8
      99.0       8.8
     100.0       7.7
     101.0      44.0
     102.0      32.7
     103.0       3.0
     109.0       3.1
     110.0       2.0
     111.0       4.0
     112.0       1.5
     113.0       1.1
     123.0       1.6
     125.0       3.1
     135.0       5.1
     136.0      16.5
     137.0      89.7
     138.0      13.2
     139.0      31.6
     140.0       2.6
     146.0       2.5
     148.0       1.7
     159.0       2.5
     160.0       1.4
     161.0       1.8
     171.0       2.4
     172.0     100.0
     173.0      11.7
     174.0      66.5
     175.0       7.5
     176.0      11.7
     177.0       1.5

parameter in CS2

90 MHz in CDCl3

¹H NMR	300 MHz
C₈ H₆ Cl₂	5 mol% in CS₂
2,6-dichlorostyrene

    Parameter     ppm  Hz

      D(A)         7.202
      D(B)         7.002
      D(C)         6.625
      D(D)         5.729
      D(E)         5.628
       J(A,B)          8.06
       J(A,C)          0.39
       J(A,D)         -0.10
       J(A,E)          0.05
       J(B,C)         -0.53
       J(B,D)          0.12
       J(B,E)          0.13
       J(C,D)         17.82
       J(C,E)         11.72
       J(D,E)          1.38
     
     BARFIELD,M. ET AL. J.AM.CHEM.SOC. 93, 4195 (1971)
     J(A,E)<0.05

     Hz     ppm     Int.

   2164.89   7.216    656
   2156.86   7.190   1000
   2107.99   7.027    271
   2100.33   7.001    262
   2099.81   6.999    257
   2091.95   6.973    160
   2002.70   6.676    173
   1990.99   6.637    187
   1984.88   6.616    197
   1973.14   6.577    213
   1728.03   5.760    316
   1726.65   5.755    347
   1710.21   5.701    282
   1708.83   5.696    300
   1694.81   5.649    344
   1693.44   5.645    315
   1683.13   5.610    315
   1681.75   5.606    293

¹H NMR	89.56 MHz
C₈ H₆ Cl₂	0.04 ml : 0.5 ml CDCl₃
2,6-dichlorostyrene

    Assign.     Shift(ppm)

      A             7.28
      B             7.08
      C             6.69
      D             5.79
      E             5.71

     Hz     ppm     Int.

    658.69   7.355    345
    656.38   7.329    408
    654.63   7.310     31
    652.75   7.289     30
    649.81   7.256   1000
    649.38   7.251    893
    646.25   7.216     50
    645.31   7.206     51
    639.13   7.137    484
    632.94   7.068    249
    632.44   7.062    204
    629.75   7.032    168
    623.56   6.963    113
    623.13   6.958     96
    616.31   6.882    154
    604.88   6.754    188
    598.31   6.681    228
    586.88   6.553    296
    526.69   5.881    345
    525.13   5.864    551
    517.31   5.777    538
    515.75   5.759    330
    508.75   5.681    301
    507.13   5.663    317
    505.88   5.649    365
    504.31   5.631    332

in CDCl3