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2-Bromobenzonitrile

Product Name 2-Bromobenzonitrile

CAS2042-37-7

MFC7H4BrN

MW182.02

¹³CNMR

Mass

MS-NW-6333          
o-bromobenzonitrile
C7H4BrN             (Mass of molecular ion:    181)

   Source Temperature: 250 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      26.0       1.3
      27.0       3.1
      37.0       5.0
      38.0       4.8
      39.0       4.3
      49.0       4.2
      50.0      17.1
      50.5       3.0
      51.0      18.2
      52.0       3.2
      61.0       1.7
      62.0       2.1
      63.0       2.0
      73.0       2.7
      74.0       8.3
      75.0      28.0
      76.0      14.3
      77.0       1.0
      79.0       1.1
      81.0       1.1
      90.5       3.0
      91.5       3.1
      99.0       3.4
     100.0       3.2
     101.0       2.3
     102.0      91.8
     103.0       7.5
     181.0     100.0
     182.0       7.9
     183.0      96.6
     184.0       7.5

90 MHz in CDCl3

parameter in CDCl3

¹H NMR	89.56 MHz
C₇ H₄ Br N	0.043 g : 0.5 ml CDCl₃
o-bromobenzonitrile

    Assign.     Shift(ppm)

      A             7.69
      B             7.65
      C             7.46
      D             7.44
     
     CONFIRMED BY LAOCN PROGRAM.

     Hz     ppm     Int.

    694.94   7.760    238
    694.38   7.754    295
    691.81   7.725    369
    690.44   7.710    280
    689.94   7.704    371
    689.06   7.694    309
    687.38   7.676    549
    686.50   7.666    458
    685.69   7.657    613
    685.06   7.650    781
    682.63   7.623    788
    682.00   7.616    537
    679.94   7.593    106
    679.06   7.583    191
    677.19   7.562     83
    676.06   7.549    315
    674.13   7.528    163
    671.75   7.501   1000
    670.50   7.487    971
    668.56   7.465    563
    666.94   7.447    686
    666.00   7.437    644
    664.13   7.416    494
    663.19   7.405     98
    661.69   7.389    837
    656.69   7.333     88

¹H NMR	300 MHz
C₇ H₄ Br N	in CCl₄
o-bromobenzonitrile

    Parameter     ppm  Hz

      D(A)         7.63
      D(B)         7.43
      D(C)         7.45
      D(D)         7.67
       J(A,B)          7.78
       J(A,C)          1.33
       J(A,D)          0.43
       J(B,C)          7.44
       J(B,D)          1.59
       J(C,D)          7.84
     
     SMITH,W.B. & ROARK,J.L. J.AM.CHEM.SOC. 89, 5018 (1967)

     Hz     ppm     Int.

   2309.98   7.700     29
   2305.86   7.686    329
   2303.47   7.678    273
   2302.61   7.675    247
   2300.35   7.668    246
   2298.58   7.662    317
   2296.43   7.655    448
   2293.89   7.646    344
   2291.85   7.639    280
   2290.07   7.634    230
   2287.97   7.627    264
   2287.11   7.624    312
   2284.81   7.616    443
   2280.60   7.602     51
   2277.47   7.592     17
   2244.91   7.483     67
   2242.72   7.476    150
   2237.50   7.458    544
   2235.30   7.451    952
   2231.67   7.439   1000
   2228.22   7.427    731
   2226.09   7.420    404
   2220.93   7.403    107
   2218.67   7.396     56

in CDCl3

KBr disc

nujol mull

4880 A,200 M,powder

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