108-37-2

間氯溴苯(108-37-2)核磁圖(¹³CNMR)

產品名稱:間氯溴苯

CAS:108-37-2

分子式:C6H4BrCl

分子量: 191.45

InChI:InChI=1S/C6H4BrCl/c7-5-2-1-3-6(8)4-5/h1-4H

InChIKey: JRGGUPZKKTVKOV-UHFFFAOYSA-N

Smiles:C1(Br)=CC=CC(Cl)=C1

Mass

MS-NW-0872          
m-bromochlorobenzene
C6H4BrCl            (Mass of molecular ion:    190)

   Source Temperature: 280 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      28.0       1.9
      36.0       1.2
      37.0       5.5
      37.5       1.3
      38.0       6.2
      39.0       1.0
      49.0       5.0
      50.0      27.0
      51.0       7.3
      55.0       4.8
      56.0       1.5
      61.0       2.1
      62.0       1.1
      72.0       1.0
      73.0       5.7
      74.0      19.8
      75.0      51.1
      76.0      11.3
      77.0       2.3
      78.0       2.2
      79.0       1.0
      84.0       2.7
      85.0       4.3
      86.0       1.1
      87.0       1.3
      95.0       5.3
      96.0       6.7
      97.0       1.6
     110.0       2.1
     111.0      93.3
     112.0       6.9
     113.0      29.9
     114.0       2.0
     155.0       1.8
     157.0       1.5
     190.0      75.5
     191.0       5.2
     192.0     100.0
     193.0       6.8
     194.0      23.4
     195.0       1.6

90 MHz in CDCl3

parameter in TMS

¹H NMR	89.56 MHz
C₆ H₄ Br Cl	0.04 ml : 0.5 ml CDCl₃
m-bromochlorobenzene

    Assign.     Shift(ppm)

      A             7.499
      B             7.372
      C             7.278
      D             7.161

     Hz     ppm     Int.

    674.06   7.527    313
    673.38   7.519    316
    672.25   7.507    875
    671.69   7.500    826
    670.25   7.484    626
    669.81   7.479    589
    667.63   7.455     43
    665.88   7.436    325
    664.06   7.415    508
    662.81   7.401     46
    662.13   7.394    225
    661.38   7.385     52
    658.69   7.355    412
    656.81   7.334    831
    655.44   7.319    472
    655.00   7.314    605
    653.44   7.297    292
    651.63   7.276     40
    649.31   7.251    799
    647.56   7.231   1000
    646.19   7.216    187
    645.25   7.205    950
    644.56   7.197    891
    638.06   7.125    413
    637.44   7.118    484
    636.75   7.110    211
    630.06   7.036    157
    629.63   7.031    155

¹H NMR	300 MHz
C₆ H₄ Br Cl	10 mol% in TMS
m-bromochlorobenzene

    Parameter     ppm  Hz

      D(A)         7.420
      D(B)         7.136
      D(C)         6.976
      D(D)         7.247
       J(A,B)          1.96
       J(A,C)          0.36
       J(A,D)          1.87
       J(B,C)          8.06
       J(B,D)          0.95
       J(C,D)          8.06
     
     CRECELY,R.W. ET AL. SPECTROCHIM.ACTA 24A, 685 (1968)

     Hz     ppm     Int.

   2227.89   7.426    506
   2226.03   7.420   1000
   2224.16   7.414    561
   2179.72   7.266    327
   2178.70   7.262    376
   2177.88   7.260    348
   2176.86   7.256    316
   2171.72   7.239    391
   2170.70   7.236    459
   2169.89   7.233    421
   2168.87   7.230    389
   2146.61   7.155    302
   2145.60   7.152    336
   2144.69   7.149    320
   2143.68   7.146    293
   2138.56   7.129    439
   2137.55   7.125    447
   2136.64   7.122    465
   2135.63   7.119    387
   2100.29   7.001    622
   2092.27   6.974    936
   2084.25   6.947    368

in CDCl3