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3531-19-9

2-氯-4,6-二硝基苯胺(3531-19-9)质谱(MS)

分子式:C6H4ClN3O4

分子量: 217.57

InChI:InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2

InChIKey: LHRIICYSGQGXSX-UHFFFAOYSA-N

Smiles:C1(N)=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1Cl

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    Mass

    MS-NW-1646          
    2-chloro-4,6-dinitroaniline
    C6H4ClN3O4          (Mass of molecular ion:    217)
    

       Source Temperature: 200 °C
       Sample Temperature: 160 °C
       Direct, 75 eV
    

          18.0       2.4
          27.0       1.0
          28.0       6.5
          30.0      14.6
          37.0       4.2
          38.0       4.8
          39.0       6.8
          40.0       1.0
          41.0       2.7
          44.0       4.1
          44.5       1.4
          46.0       1.1
          49.0       2.1
          50.0       4.7
          51.0       5.5
          52.0      25.3
          53.0       3.7
          60.0       1.3
          61.0      10.0
          62.0      21.2
          63.0      24.6
          64.0       5.5
          65.0      10.4
          66.0       1.5
          68.0       1.3
          69.0       1.2
          72.0       1.2
          73.0       5.1
          74.0       3.7
          75.0       5.3
          76.0       6.4
          77.0       2.6
          78.0      23.6
          79.0       1.9
          85.0       1.6
          86.0       3.6
          87.0       2.2
          88.0       5.9
          89.0      13.2
          90.0      37.4
          91.0       4.0
          94.0       2.2
          96.0       1.3
          97.0       5.1
          98.0      14.0
          99.0       3.4
         100.0       6.6
         101.0       1.8
         106.0       1.2
         112.0       1.6
         113.0       8.1
         114.0       1.7
         115.0       2.6
         119.0       2.3
         123.0       1.2
         124.0       4.6
         125.0      56.1
         126.0       7.8
         127.0      18.2
         128.0       2.2
         129.0       4.2
         131.0       1.3
         140.0       1.3
         141.0      19.6
         142.0       1.9
         143.0       6.3
         171.0      10.8
         173.0       3.5
         187.0      32.5
         188.0       2.5
         189.0      10.8
         201.0       2.3
         217.0     100.0
         218.0       8.2
         219.0      32.8
         220.0       2.7
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C6 H4 Cl N3 O4 0.038 g : 0.5 ml DMSO-d6
    2-chloro-4,6-dinitroaniline
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.770 B 8.429 C 8.27

         Hz     ppm     Int.
    

       3506.47   8.774    979
       3503.78   8.768   1000
       3497.44   8.752     23
       3370.12   8.433    968
       3367.55   8.427    926
       3360.84   8.410     30
       3360.11   8.408     29
       3358.52   8.404     23
       3358.03   8.403     23
       3357.67   8.402     22
       3305.66   8.272    203
    

in DMSO-d6

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KBr disc

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nujol mull

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