619-17-0

2-氨基-4-硝基苯甲酸(619-17-0)核磁图(¹HNMR)

产品名称:2-氨基-4-硝基苯甲酸

CAS:619-17-0

分子式:C7H6N2O4

分子量: 182.13

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

InChIKey: UEALKTCRMBVTFN-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=C([N+]([O-])=O)C=C1N

¹HNMR

IR1

IR2

Mass

MS-NW-7037          
2-amino-4-nitrobenzoic acid
C7H6N2O4            (Mass of molecular ion:    182)

   Source Temperature: 200 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      17.0       1.0
      18.0       4.2
      27.0       1.9
      28.0       4.8
      30.0       3.0
      37.0       3.0
      38.0       6.5
      39.0      16.2
      40.0       2.5
      41.0       5.3
      42.0       1.4
      44.0       3.8
      45.0       3.0
      50.0       2.6
      51.0       5.4
      52.0      19.2
      53.0      12.7
      54.0       2.6
      55.0       1.6
      61.0       4.2
      62.0      10.1
      63.0      30.2
      64.0      10.2
      65.0      22.5
      66.0       4.0
      67.0       1.4
      68.0       3.1
      69.0       1.4
      74.0       2.1
      75.0       2.0
      76.0       1.4
      77.0       1.6
      78.0       5.3
      79.0       3.6
      80.0      18.5
      81.0       5.1
      88.0       1.3
      89.0       3.8
      90.0      35.8
      91.0      10.6
      92.0       5.0
      93.0       1.9
      94.0       1.9
     106.0       7.8
     107.0       2.9
     108.0      13.3
     109.0       1.8
     117.0       1.3
     118.0      13.8
     119.0       5.4
     134.0       2.0
     135.0       1.0
     136.0      14.5
     137.0       3.3
     138.0       1.7
     152.0       1.3
     164.0     100.0
     165.0       9.7
     166.0       2.0
     182.0      96.7
     183.0       8.6
     184.0       1.3

90 MHz in DMSO-d6

400 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₇ H₆ N₂ O₄	0.040 g : 0.5 ml DMSO-d₆
2-amino-4-nitrobenzoic acid

    Assign.     Shift(ppm)

      A             9.
      B             7.924
      C             7.656
      D             7.256
     
     J(B,D)=8.8HZ
     J(C,D)=2.4HZ

     Hz     ppm     Int.

    804.59   8.984     75
    714.70   7.981    764
    705.98   7.883   1000
    687.01   7.671    821
    684.62   7.645    936
    654.88   7.313    701
    652.49   7.286    580
    646.08   7.214    528
    643.77   7.189    464

¹H NMR	399.65 MHz
C₇ H₆ N₂ O₄	0.033 g : 0.5 ml DMSO-d₆
2-amino-4-nitrobenzoic acid

    Assign.     Shift(ppm)

      A             7.930
      B             7.661
      C             7.258

     Hz     ppm     Int.

   3173.83   7.942    925
   3165.13   7.920   1000
   3161.32   7.911     24
   3062.90   7.664    934
   3060.61   7.659    956
   2906.19   7.272    569
   2903.75   7.266    525
   2897.49   7.251    530
   2895.05   7.244    517

KBr disc