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2-Bromo-4,6-dinitroaniline

Product Name 2-Bromo-4,6-dinitroaniline

CAS1817-73-8

MFC6H4BrN3O4

MW262.02

¹³CNMR

Mass

MS2015-05285CW      
2-bromo-4,6-dinitroaniline
C6H4BrN3O4          (Mass of molecular ion:    261)

   Source Temperature: 250 °C
   Sample Temperature:  20 °C
   Direct, 70 eV

      28.0       1.2
      30.0       2.7
      37.0       1.1
      38.0       1.3
      39.0       2.9
      44.0       1.4
      50.0       1.9
      51.0       2.4
      52.0       7.3
      53.0       1.3
      61.0       5.4
      62.0      13.3
      63.0      17.2
      64.0       2.8
      65.0       3.5
      74.0       1.4
      75.0       1.6
      76.0       3.6
      77.0       2.0
      78.0      15.0
      79.0       1.2
      87.0       1.3
      88.0       3.7
      89.0      12.6
      90.0      38.0
      91.0       3.7
      92.0       1.7
      94.0       1.8
     106.0       1.9
     119.0       3.0
     141.0       1.5
     142.0       7.4
     143.0       2.1
     144.0       7.5
     157.0       2.3
     158.0       1.1
     159.0       2.1
     168.0       2.7
     169.0      25.7
     170.0       5.5
     171.0      25.2
     172.0       3.0
     173.0       1.8
     175.0       1.5
     185.0      11.8
     186.0       1.5
     187.0      11.4
     215.0       7.0
     217.0       6.9
     231.0      28.8
     232.0       2.2
     233.0      28.3
     234.0       2.1
     245.0       2.1
     247.0       2.0
     261.0     100.0
     262.0       7.9
     263.0      98.5
     264.0       7.6
     265.0       1.1

90 MHz in CDCl3

in DMSO-d6

in CDCl3

parameter in benzene-d6

¹H NMR	89.56 MHz
C₆ H₄ Br N₃ O₄	0.044 g : 0.5 ml CDCl₃
2-bromo-4,6-dinitroaniline

    Assign.     Shift(ppm)

      A             9.116
      B             8.600
      C             7.3

     Hz     ppm     Int.

    817.81   9.132    762
    815.25   9.103    860
    812.75   9.075     38
    812.50   9.073     38
    773.63   8.639     35
    771.44   8.614   1000
    768.81   8.585    905
    664.63   7.422     35
    664.31   7.418     35
    663.00   7.403     34
    662.81   7.401     34
    662.38   7.396     35
    662.06   7.393     36
    661.44   7.386     38
    661.13   7.382     38
    660.63   7.377     38
    660.06   7.371     38
    659.94   7.369     38
    659.50   7.364     41
    659.19   7.361     42
    658.38   7.352     41
    658.13   7.349     41
    657.63   7.343     46
    657.06   7.337     43
    656.44   7.330     45
    655.88   7.324     47
    655.13   7.315     47
    654.25   7.306     51
    653.69   7.299     49
    653.06   7.292     49
    652.63   7.288     52
    648.06   7.237     52
    647.75   7.233     52
    647.25   7.228     50
    646.81   7.223     47
    646.50   7.219     47
    646.06   7.214     47
    645.44   7.207     45
    644.88   7.201     44
    644.19   7.193     43
    643.56   7.186     43
    643.38   7.184     43
    642.94   7.179     40
    642.63   7.176     39
    642.13   7.170     43
    641.50   7.163     42
    641.06   7.158     41
    640.56   7.153     40
    639.88   7.145     38
    639.38   7.140     38
    638.81   7.133     41
    637.69   7.121     34
    636.75   7.110     38

¹H NMR	300 MHz
C₆ H₄ Br N₃ O₄	1 mol% in benzene-d₆
2-bromo-4,6-dinitroaniline

    Parameter     ppm  Hz

      D(A)         7.871
      D(B)         8.540
      D(C)         5.93
       J(A,B)          2.63
       J(A,C)          0.4
       J(B,C)          0.4
     
     WASYLISHEN,R. & SCHAEFER,T. CAN.J.CHEM. 48, 1263 (1970)

     Hz     ppm     Int.

   2563.32   8.544    254
   2560.72   8.536    260
   2362.60   7.875    260
   2360.00   7.867    254
   1779.02   5.930   1000

in DMSO-d6

in CDCl3

KBr disk

Nujol

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