13209-16-0

4-NITRO-ALPHA,ALPHA,ALPHA',ALPHA'-TETRABROMO-O-XYLENE(13209-16-0) MS

Product Name4-NITRO-ALPHA,ALPHA,ALPHA',ALPHA'-TETRABROMO-O-XYLENE

CAS 13209-16-0

Molecular FormulaC8H5Br4NO2

Molecular Weight466.75

InChIInChI=1S/C8H5Br4NO2/c9-7(10)5-2-1-4(13(14)15)3-6(5)8(11)12/h1-3,7-8H

InChIKey KYHYXMVGEXICQQ-UHFFFAOYSA-N

SmilesC1(C(Br)Br)=CC=C([N+]([O-])=O)C=C1C(Br)Br

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4-NITRO-ALPHA,ALPHA,ALPHA',ALPHA'-TETRABROMO-O-XYLENE(13209-16-0) MS
Mass

MS-IW-1314          
alpha,alpha,alpha',alpha'-tetrabromo-4-nitro-o-xylene
C8H5Br4NO2          (Mass of molecular ion:    463)

   Source Temperature: 160 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      30.0       1.9
      49.0       1.0
      50.0       7.9
      51.0       7.5
      61.0       1.3
      62.0       2.8
      63.0       3.2
      74.0       9.3
      75.0      16.2
      76.0       2.3
      79.0       2.2
      80.0       5.8
      81.0       2.2
      82.0       5.7
      87.0       1.2
      89.0       8.4
      90.0       4.4
      91.0       3.8
      98.0       3.0
      99.0       4.3
     100.0       6.9
     101.0      27.9
     102.0       4.0
     117.0      14.4
     118.0       1.6
     147.0       7.3
     148.0       2.8
     153.5       1.3
     160.0       1.7
     168.0       2.3
     169.0       1.1
     170.0       2.1
     178.0       1.8
     179.0       2.1
     180.0      15.6
     181.0       3.1
     182.0      15.1
     183.0       1.5
     196.0       1.8
     198.0       1.3
     226.0      48.0
     227.0       5.8
     228.0      47.5
     229.0       5.1
     247.0       1.4
     249.0       2.3
     251.0       1.0
     261.0       1.6
     305.0      21.9
     306.0       6.9
     307.0      43.6
     308.0      11.4
     309.0      21.9
     310.0       5.4
     321.0       1.9
     384.0      34.2
     385.0       3.4
     386.0     100.0
     387.0       9.5
     388.0      97.8
     389.0       9.1
     390.0      32.5
     391.0       3.0
     400.0       1.1
     402.0       1.1

400 MHz in CDCl3

4-NITRO-ALPHA,ALPHA,ALPHA',ALPHA'-TETRABROMO-O-XYLENE(13209-16-0) MS

¹H NMR	399.65 MHz
C₈ H₅ Br₄ N O₂	0.039 g : 0.5 ml CDCl₃
alpha,alpha,alpha',alpha'-tetrabromo-4-nitro-o-xylene

    Assign.     Shift(ppm)

      A             8.56
      B             8.218
      C             7.95
      D     *1      7.14
      E     *1      7.09

     Hz     ppm     Int.

   3419.56   8.557    371
   3290.16   8.233    839
   3287.84   8.227    841
   3281.49   8.211   1000
   3279.17   8.206    994
   3268.31   8.178     30
   3178.22   7.953    258
   3174.32   7.943    249
   2876.22   7.197     30
   2875.37   7.195     31
   2874.63   7.193     33
   2873.29   7.190     37
   2872.68   7.188     40
   2872.44   7.188     40
   2872.07   7.187     40
   2870.85   7.184     45
   2870.36   7.183     49
   2869.75   7.181     51
   2868.77   7.179     57
   2867.80   7.176     63
   2865.60   7.171     81
   2852.91   7.139    426
   2832.28   7.087    472
   2814.70   7.043     53
   2813.84   7.041     50
   2813.35   7.040     45
   2812.99   7.039     44
   2812.01   7.037     41
   2811.77   7.036     41
   2811.28   7.035     39
   2810.91   7.034     37
   2810.55   7.033     37
   2809.69   7.031     34
   2809.45   7.030     34
   2808.72   7.028     31
   2808.35   7.028     31

in CDCl3