4-Cyanobenzyl bromide(17201-43-3) IR1

Product Name4-Cyanobenzyl bromide

CAS 17201-43-3

Molecular FormulaC8H6BrN

Molecular Weight196.04

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

InChIKey UMLFTCYAQPPZER-UHFFFAOYSA-N

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

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Mass

MS-IW-7460          
alpha-bromo-p-tolunitrile
C8H6BrN             (Mass of molecular ion:    195)

   Source Temperature: 150 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      38.0       1.2
      39.0       3.1
      50.0       2.0
      51.0       1.8
      57.5       1.8
      58.0       1.6
      61.0       1.0
      62.0       2.5
      63.0       4.7
      64.0       1.9
      88.0       2.3
      89.0      14.2
      90.0       3.2
     114.0       1.3
     115.0       1.6
     116.0     100.0
     117.0       9.4
     195.0       7.0
     197.0       6.8

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₆ Br N	0.033 g : 0.5 ml CDCl₃
alpha-bromo-p-tolunitrile

    Assign.     Shift(ppm)

      A             7.63
      B             7.50
      C             4.478

     Hz     ppm     Int.

    689.63   7.701    174
    688.81   7.692    125
    687.50   7.677     89
    686.31   7.664     38
    685.56   7.655     43
    683.31   7.630    155
    681.06   7.605    610
    674.75   7.535    560
    672.50   7.509    135
    670.63   7.489     46
    670.31   7.485     47
    668.31   7.463     86
    666.19   7.439    151
    401.13   4.479   1000
    397.25   4.436     31
    396.88   4.432     28

in CDCl3