616-79-5

2-氨基-5-硝基苯甲酸(616-79-5)核磁图(¹³CNMR)

产品名称:2-氨基-5-硝基苯甲酸

CAS:616-79-5

分子式:C7H6N2O4

分子量: 182.13

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

InChIKey: RUCHWTKMOWXHLU-UHFFFAOYSA-N

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

Mass

MS-KW-0513          
2-amino-5-nitrobenzoic acid
C7H6N2O4            (Mass of molecular ion:    182)

   Source Temperature: 160 °C
   Sample Temperature: 200 °C
   Direct, 75 eV

      17.0       1.5
      18.0       7.3
      26.0       1.0
      27.0       3.2
      28.0       9.7
      29.0       1.1
      30.0       6.3
      37.0       3.2
      38.0       7.1
      39.0      16.4
      40.0       3.5
      41.0       7.8
      42.0       1.2
      44.0       3.6
      44.5       1.0
      45.0       3.0
      50.0       3.0
      51.0       7.5
      52.0      22.4
      53.0      16.8
      54.0       3.9
      55.0       1.2
      61.0       4.4
      62.0      11.8
      63.0      38.5
      64.0      12.5
      65.0      14.3
      66.0       2.7
      67.0       1.3
      68.0       2.0
      74.0       2.1
      75.0       4.5
      76.0       1.3
      77.0       2.4
      78.0       7.6
      79.0       7.2
      80.0      30.4
      81.0       3.5
      88.0       1.6
      89.0       5.7
      90.0      45.0
      91.0      14.0
      92.0       3.4
     106.0      27.0
     107.0       4.3
     108.0      17.5
     109.0       1.5
     117.0       1.4
     118.0       6.0
     119.0       4.0
     134.0      26.3
     135.0       2.7
     136.0       6.0
     137.0       3.5
     138.0       1.3
     148.0       6.1
     152.0       9.8
     164.0      75.7
     165.0       8.7
     166.0       4.8
     182.0     100.0
     183.0       9.1
     184.0       1.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇H₆N₂O₄	0.035 g : 0.5 ml DMSO-d₆
2-amino-5-nitrobenzoic acid

    Assign.     Shift(ppm)

     A           8.612
     B           8.081
     C           7.90
     D           6.887

     Hz     ppm     Int.

   3444.34   8.616   1000
   3441.41   8.609    996
   3236.58   8.096    510
   3233.65   8.089    499
   3227.30   8.073    523
   3224.37   8.066    507
   3156.50   7.896    276
   3155.52   7.894    277
   2757.57   6.898    875
   2748.30   6.875    837

in DMSO-d6