28188-41-2

3-Cyanobenzyl bromide(28188-41-2) ¹³C NMR

Product Name3-Cyanobenzyl bromide

CAS 28188-41-2

Molecular FormulaC8H6BrN

Molecular Weight196.04

InChIInChI=1S/C8H6BrN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2

InChIKey CVKOOKPNCVYHNY-UHFFFAOYSA-N

SmilesC(#N)C1=CC=CC(CBr)=C1

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3-Cyanobenzyl bromide(28188-41-2) <sup>13</sup>C NMR
Mass

MS-NW-6823          
alpha-bromo-m-tolunitrile
C8H6BrN             (Mass of molecular ion:    195)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      37.0       1.1
      38.0       1.9
      39.0       4.6
      50.0       2.3
      51.0       2.0
      57.5       1.4
      58.0       1.2
      61.0       1.2
      62.0       2.8
      63.0       5.5
      64.0       2.1
      65.0       1.1
      75.0       1.0
      76.0       1.0
      88.0       2.2
      89.0      14.7
      90.0       3.6
     114.0       1.3
     115.0       1.8
     116.0     100.0
     117.0       9.8
     194.0       1.0
     195.0       3.7
     196.0       1.3
     197.0       3.6

400 MHz in CDCl3

3-Cyanobenzyl bromide(28188-41-2) <sup>13</sup>C NMR

¹H NMR	399.65 MHz
C₈ H₆ Br N	0.040 g : 0.5 ml CDCl₃
alpha-bromo-m-tolunitrile

    Assign.     Shift(ppm)

      A             7.692
      B             7.639
      C             7.595
      D             7.474
      E             4.476

     Hz     ppm     Int.

   3075.56   7.696    145
   3074.22   7.693    262
   3072.75   7.689    168
   3058.59   7.654     94
   3057.37   7.651    127
   3055.54   7.646     77
   3050.78   7.634    116
   3049.56   7.631    160
   3047.73   7.626    104
   3041.14   7.610    101
   3039.79   7.607    150
   3038.33   7.603     87
   3033.33   7.590    143
   3032.10   7.587    202
   3030.76   7.584    108
   2995.12   7.495    178
   2987.30   7.475    261
   2979.61   7.456    105
   1788.94   4.477   1000

in CDCl3