2,4,6-trinitrobenzene-1,3-diamine (1630-08-6) MS

Product Name2,4,6-trinitrobenzene-1,3-diamine

CAS 1630-08-6

Molecular FormulaC6H5N5O6

Molecular Weight243.13

InChIInChI=1S/C6H5N5O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,7-8H2

InChIKey FZAZPMLWYUKRAE-UHFFFAOYSA-N

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

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Mass

MS-IW-3303          
2,4,6-trinitro-m-phenylenediamine
C6H5N5O6            (Mass of molecular ion:    243)

   Source Temperature: 130 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      28.0       5.9
      30.0       3.2
      38.0       1.4
      39.0       3.6
      40.0       1.4
      42.0       1.2
      44.0       2.9
      50.0       1.5
      51.0       3.6
      52.0      10.1
      53.0       4.9
      54.0       2.3
      62.0       1.2
      63.0       1.4
      64.0       3.4
      65.0       3.7
      66.0       3.6
      67.0       3.6
      68.0       2.1
      69.0       1.4
      75.0       1.8
      76.0      10.4
      77.0       9.0
      78.0       7.9
      79.0       3.5
      80.0       2.4
      89.0       1.8
      90.0       2.7
      91.0       2.1
      92.0       2.0
      93.0       8.3
      94.0       1.2
      95.0       1.5
     103.0       2.2
     104.0       8.6
     105.0       3.1
     106.0       1.1
     107.0       2.0
     117.0       1.7
     121.0       1.2
     122.0       1.2
     133.0       2.1
     134.0       1.5
     151.0      11.4
     167.0       5.0
     209.0       2.2
     213.0       7.5
     226.0       1.8
     227.0       1.3
     243.0     100.0
     244.0       8.9
     245.0       1.6
     262.0       1.1

400 MHz in DMSO-d6 at 59C

¹H NMR	399.65 MHz
C₆ H₅ N₅ O₆	0.027 g : 0.5 ml DMSO-d₆ at 60C
2,4,6-trinitro-m-phenylenediamine

    Assign.     Shift(ppm)

      A             9.277
      B             9.25

     Hz     ppm     Int.

   3722.69   9.315     22
   3720.70   9.310     28
   3719.64   9.308     28
   3717.65   9.303     32
   3707.73   9.278   1000
   3704.68   9.270    174
   3695.83   9.248    361

in DMSO-d6

KBr disc

nujol mull

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