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1817-73-8

2-溴-4,6-二硝基苯胺(1817-73-8)Raman光谱

分子式:C6H4BrN3O4

分子量: 262.02

InChI:InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2

InChIKey: KWMDHCLJYMVBNS-UHFFFAOYSA-N

Smiles:C1(N)=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1Br

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    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

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

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

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KBr disk

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Nujol

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