5131-58-8

4-Nitro-1,3-phenylenediamine(5131-58-8) IR1

Product Name4-Nitro-1,3-phenylenediamine

CAS 5131-58-8

Molecular FormulaC6H7N3O2

Molecular Weight153.14

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

InChIKey DPIZKMGPXNXSGL-UHFFFAOYSA-N

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

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4-Nitro-1,3-phenylenediamine(5131-58-8) IR1
Mass

MS-IW-1883          
4-nitro-m-phenylenediamine
C6H7N3O2            (Mass of molecular ion:    153)

   Source Temperature: 100 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      28.0       3.7
      30.0       1.2
      38.0       1.4
      39.0       2.5
      40.0       1.8
      41.0       2.6
      42.0       2.0
      50.0       1.0
      51.0       2.8
      52.0       6.9
      53.0       9.2
      54.0       2.8
      63.0       3.1
      64.0       1.3
      65.0       2.2
      66.0       2.4
      67.0       3.1
      78.0       4.1
      79.0       4.4
      80.0      22.1
      81.0       1.5
      90.0       4.0
      91.0       2.7
      92.0       2.4
      95.0       6.1
      96.0       2.0
     105.0       2.8
     106.0       3.2
     107.0      22.5
     108.0       1.7
     122.0       1.1
     123.0      16.9
     124.0       1.2
     137.0       2.3
     153.0     100.0
     154.0       7.9

400 MHz in DMSO-d6

4-Nitro-1,3-phenylenediamine(5131-58-8) IR1

¹H NMR	399.65 MHz
C₆ H₇ N₃ O₂	0.039 g : 0.5 ml DMSO-d₆
4-nitro-m-phenylenediamine

    Assign.     Shift(ppm)

      A             7.765
      B     *1      7.30
      C     *1      6.41
      D             5.992
      E             5.904

     Hz     ppm     Int.

   3113.04   7.790     26
   3108.15   7.778    826
   3103.88   7.767     30
   3103.03   7.765     33
   3098.75   7.754    852
   2917.24   7.300    652
   2562.99   6.414    852
   2400.51   6.007    483
   2398.32   6.002    520
   2391.11   5.984    462
   2388.92   5.978    522
   2360.84   5.908   1000
   2358.52   5.902    855

in DMSO-d6