4-Nitro-o-phenylenediamine(99-56-9) ¹³C NMR

Product Name4-Nitro-o-phenylenediamine

CAS 99-56-9

Molecular FormulaC6H7N3O2

Molecular Weight153.14

InChIInChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2

InChIKey RAUWPNXIALNKQM-UHFFFAOYSA-N

SmilesC1(N)=CC=C([N+]([O-])=O)C=C1N

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Mass

MS-NW-1614          
4-nitro-o-phenylenediamine
C6H7N3O2            (Mass of molecular ion:    153)

   Source Temperature: 220 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      18.0       2.2
      27.0       2.7
      28.0       9.3
      29.0       1.4
      30.0       1.7
      37.0       1.0
      38.0       2.5
      39.0       5.4
      40.0       1.6
      41.0       3.6
      42.0       2.3
      43.0       1.4
      50.0       3.3
      51.0       7.3
      52.0      13.5
      53.0      20.6
      54.0       5.4
      62.0       1.5
      63.0       9.9
      64.0       1.8
      65.0       2.8
      66.0       1.6
      67.0       2.9
      68.0       1.6
      76.0       1.9
      77.0       1.2
      78.0       7.0
      79.0       7.2
      80.0      40.5
      81.0       2.8
      90.0      19.2
      91.0       2.1
      94.0       1.7
      95.0       7.9
      96.0       1.2
     105.0       3.9
     106.0       3.9
     107.0      41.3
     108.0       3.4
     123.0      10.5
     153.0     100.0
     154.0       8.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₇ N₃ O₂	0.038 g : 0.5 ml DMSO-d₆
4-nitro-o-phenylenediamine

    Assign.     Shift(ppm)

      A             7.450
      B             7.428
      C             6.560
      D             6.06
      E             5.08

     Hz     ppm     Int.

   2983.89   7.467    329
   2981.20   7.460    469
   2975.34   7.445    263
   2972.66   7.439    641
   2969.85   7.432   1000
   2967.29   7.425    572
   2960.45   7.408     22
   2631.23   6.584     22
   2625.98   6.571    734
   2617.43   6.550    712
   2612.06   6.536     28
   2422.61   6.062    406
   2031.49   5.084    395

in DMSO-d6