5-Amino-2-nitrobenzoic acid(13280-60-9) ¹H NMR

Product Name5-Amino-2-nitrobenzoic acid

CAS 13280-60-9

Molecular FormulaC7H6N2O4

Molecular Weight182.13

InChIInChI=1S/C7H6N2O4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,8H2,(H,10,11)

InChIKey KZZWQCKYLNIOBT-UHFFFAOYSA-N

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

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¹HNMR

IR1

IR2

Mass

MS-NW-2169          
5-amino-2-nitrobenzoic acid
C7H6N2O4            (Mass of molecular ion:    182)

   Source Temperature: 230 °C
   Sample Temperature: 250 °C
   Direct, 75 eV

      12.0       2.0
      14.0       1.2
      15.0       1.0
      16.0       4.4
      17.0       8.7
      18.0      40.7
      25.0       1.0
      26.0       6.1
      27.0      14.1
      28.0      22.5
      29.0       1.4
      30.0      22.4
      36.0       1.1
      37.0       6.1
      38.0      10.0
      39.0      30.0
      40.0       5.2
      41.0      26.3
      42.0       4.4
      43.0       1.7
      44.0      84.5
      44.5       1.0
      45.0       3.7
      45.5       1.0
      46.0       1.6
      49.0       1.7
      50.0       8.1
      51.0      13.6
      52.0      27.0
      53.0      29.2
      54.0       8.0
      55.0       2.0
      61.0       5.0
      62.0      10.9
      63.0      33.2
      64.0      17.6
      65.0      75.4
      66.0      12.2
      67.0       2.8
      68.0      10.9
      74.0       2.2
      75.0       2.8
      76.0       3.6
      77.0      10.8
      78.0       9.3
      79.0      11.2
      80.0      76.4
      81.0       9.4
      88.0       1.2
      89.0       2.7
      90.0       9.3
      91.0      13.8
      92.0      34.4
      93.0       4.3
      94.0       1.7
      96.0       3.9
     104.0       2.8
     105.0       8.2
     106.0       9.8
     107.0       4.8
     108.0      77.4
     109.0       6.2
     118.0       1.7
     120.0       2.1
     121.0       1.5
     122.0       9.0
     124.0       1.0
     134.0       3.0
     136.0       4.0
     137.0       2.3
     138.0      54.6
     139.0       4.2
     148.0       8.8
     149.0       1.0
     152.0      50.1
     153.0       4.5
     166.0       4.4
     182.0     100.0
     183.0       9.1
     184.0       1.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₆ N₂ O₄	0.039 g : 0.5 ml DMSO-d₆
5-amino-2-nitrobenzoic acid

    Assign.     Shift(ppm)

      A            13.
      B             7.907
      C             6.8
      D             6.661
      E             6.619

     Hz     ppm     Int.

   3165.94   7.922    924
   3161.24   7.911     28
   3156.97   7.900    934
   2737.51   6.850    285
   2668.06   6.676    435
   2665.50   6.670    528
   2659.08   6.654    370
   2656.52   6.648    565
   2646.69   6.623   1000
   2644.34   6.617    771
      0.00   0.001     30

KBr disc