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Back ChemicalBook Home>CAS DataBase List>618-87-1More Spectrum> 3,5-DINITROANILINE(618-87-1) IR1

3,5-DINITROANILINE(618-87-1) IR1

Product Name3,5-DINITROANILINE

CAS618-87-1

Molecular FormulaC6H5N3O4

Molecular Weight183.12

InChIInChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2

InChIKey MPBZUKLDHPOCLS-UHFFFAOYSA-N

SmilesC1(N)=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1


  • Mass

    MS-NW-6504          
    3,5-dinitroaniline
    C6H5N3O4            (Mass of molecular ion:    183)
    

       Source Temperature: 170 °C
       Sample Temperature: 150 °C
       Direct, 75 eV
    

          17.0       1.5
          18.0       6.6
          27.0       1.3
          28.0       5.4
          30.0      13.9
          37.0       2.1
          38.0       4.9
          39.0       3.2
          40.0       2.3
          41.0      13.6
          42.0       1.1
          44.0      17.0
          46.0       1.1
          50.0       2.1
          51.0       3.7
          52.0      15.6
          53.0       2.6
          54.0       1.3
          61.0       3.0
          62.0       8.9
          63.0      30.0
          64.0      80.3
          65.0       8.5
          66.0       2.3
          67.0       2.5
          68.0       1.6
          70.0       1.5
          74.0       1.5
          75.0       1.2
          76.0       1.4
          78.0       3.2
          79.0       6.0
          89.0       2.8
          90.0       8.7
          91.0      26.8
          92.0       2.4
          95.0       5.2
         107.0      16.7
         108.0       1.3
         123.0       1.7
         125.0       1.2
         137.0      13.8
         138.0       1.0
         153.0       1.2
         167.0       1.6
         183.0     100.0
         184.0       8.0
         185.0       1.1
    

400 MHz in DMSO-d6


  • 1H NMR 399.65 MHz
    C6 H5 N3 O4 0.033 g : 0.5 ml DMSO-d6
    3,5-dinitroaniline
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.880 B 7.729 C 6.53

         Hz     ppm     Int.
    

       3151.61   7.886    271
       3149.54   7.881    498
       3147.58   7.876    292
       3089.97   7.732   1000
       3087.89   7.727    938
       2609.01   6.529    543
    

in DMSO-d6



KBr disc



nujol mull





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