2,6-Dinitroaniline(606-22-4) IR2

Product Name2,6-Dinitroaniline

CAS 606-22-4

Molecular FormulaC6H5N3O4

Molecular Weight183.12

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

InChIKey QFUSCYRJMXLNRB-UHFFFAOYSA-N

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

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Mass

MS-NW-6469          
2,6-dinitroaniline
C6H5N3O4            (Mass of molecular ion:    183)

   Source Temperature: 280 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      18.0       3.4
      26.0       1.1
      27.0       2.5
      28.0       5.1
      30.0       8.5
      37.0       3.6
      38.0       6.4
      39.0      13.8
      40.0       2.5
      41.0       5.3
      43.0       1.0
      44.0       7.5
      50.0       3.3
      51.0       8.5
      52.0      23.2
      53.0       6.1
      54.0       1.0
      61.0       2.4
      62.0       6.6
      63.0      18.1
      64.0      18.4
      65.0      15.4
      66.0       5.7
      67.0       2.6
      74.0       1.2
      75.0       3.7
      76.0       4.4
      77.0       4.8
      78.0       7.1
      79.0       8.1
      89.0       1.8
      90.0       6.2
      91.0      33.8
      92.0       7.4
      93.0       1.7
      96.0       1.3
     103.0       1.2
     105.0       3.2
     106.0       1.8
     107.0      10.0
     108.0       1.1
     119.0       2.0
     121.0      20.0
     122.0       2.0
     125.0       1.4
     137.0       2.2
     149.0       1.8
     153.0      14.4
     154.0       1.2
     165.0       1.0
     166.0       5.7
     167.0       2.2
     183.0     100.0
     184.0       8.1
     185.0       1.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₅ N₃ O₄	0.039 g : 0.5 ml DMSO-d₆
2,6-dinitroaniline

    Assign.     Shift(ppm)

      A             8.489
      B             8.42
      C             6.839

     Hz     ppm     Int.

   3405.15   8.521     27
   3396.97   8.500    980
   3388.55   8.479   1000
   3363.40   8.416    299
   2741.33   6.860    324
   2733.03   6.839    606
   2728.03   6.827     25
   2724.73   6.818    307

in DMSO-d6

KBr disc

nujol mull

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