618-32-6

芐氧基溴(618-32-6)質(zhì)譜(MS)

產(chǎn)品名稱(chēng):芐氧基溴

CAS:618-32-6

分子式:C7H5BrO

分子量: 185.02

InChI:InChI=1S/C7H5BrO/c8-7(9)6-4-2-1-3-5-6/h1-5H

InChIKey: AQIHMSVIAGNIDM-UHFFFAOYSA-N

Smiles:C(Br)(=O)C1=CC=CC=C1

Mass

MS-NW-3271          
benzoyl bromide
C7H5BrO             (Mass of molecular ion:    184)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      27.0       1.5
      37.0       2.5
      38.0       4.1
      38.5       1.6
      39.0       2.8
      49.0       1.9
      50.0      14.6
      51.0      26.1
      52.0       1.4
      52.5       2.5
      62.0       1.0
      73.0       1.2
      74.0       4.8
      75.0       3.1
      76.0       4.0
      77.0      59.3
      78.0       4.2
     105.0     100.0
     106.0       7.7

90 MHz in CDCl3

parameter in CDCl3

¹H NMR	89.56 MHz
C₇ H₅ Br O	0.04 ml : 0.5 ml CDCl₃
benzoyl bromide

    Assign.     Shift(ppm)

      A             8.037
      B             7.658
      C             7.488

     Hz     ppm     Int.

    727.88   8.128     68
    725.38   8.100    584
    724.94   8.095    252
    723.88   8.083    733
    723.25   8.076    259
    722.19   8.064    347
    719.44   8.034    225
    717.19   8.008    937
    716.69   8.003    338
    715.50   7.990    803
    714.75   7.981    315
    713.06   7.962     37
    697.19   7.785     59
    695.75   7.769    144
    694.19   7.752     93
    692.00   7.727     86
    689.19   7.696     85
    688.25   7.685    387
    685.69   7.657    169
    683.06   7.627    389
    681.44   7.609    598
    679.69   7.590    292
    678.75   7.579    164
    677.06   7.560    570
    676.25   7.551   1000
    674.81   7.535    390
    672.56   7.510     34
    672.00   7.504     30
    671.13   7.494    356
    670.31   7.485    286
    669.00   7.470    683
    668.19   7.461    587
    666.94   7.447    151
    666.38   7.441    120
    663.81   7.412    152
    662.25   7.395    264
    661.81   7.390    214
    660.25   7.373    197
    659.81   7.368    102

¹H NMR	300 MHz
C₇ H₅ Br O	5.0 mol% in CCl₄
benzoyl bromide

    Parameter     ppm  Hz

      D(A)         8.041
      D(B)         7.468
      D(C)         7.632
       J(A,A')         1.95
       J(A,B)          8.00
       J(A,B')         0.52
       J(A,C)          1.27
       J(A',B)         0.52
       J(A',B')        8.00
       J(A',C)         1.27
       J(B,B')         1.43
       J(B,C)          7.47
       J(B',C)         7.47
     
     HAYAMIZU,K. ET AL. J.MOL.SPECTROSC. 28, 89 (1968)

     Hz     ppm     Int.

   2419.19   8.064    115
   2417.23   8.057    771
   2416.01   8.053    842
   2410.82   8.036    283
   2408.86   8.030   1000
   2407.49   8.025    851
   2298.88   7.663    124
   2297.59   7.659    227
   2296.30   7.654    128
   2292.06   7.640    175
   2290.16   7.634    538
   2288.35   7.628    185
   2284.04   7.613    235
   2282.74   7.609    410
   2281.43   7.605    216
   2249.61   7.499    147
   2247.75   7.492    728
   2246.22   7.487    321
   2239.82   7.466    979
   2234.05   7.447    206
   2232.40   7.441    469
   2230.67   7.436    122

in CDCl3