28169-46-2

3,5-二硝基-2-甲基苯甲酸(28169-46-2)红外图谱(IR2)

产品名称:3,5-二硝基-2-甲基苯甲酸

CAS:28169-46-2

分子式:C8H6N2O6

分子量: 226.14

InChI:InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)

InChIKey: CDVNZMKTJIBBBV-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1C

Mass

MS-NW-8263          
3,5-dinitro-o-toluic acid
C8H6N2O6            (Mass of molecular ion:    226)

   Source Temperature: 210 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      17.0       1.2
      18.0       5.0
      27.0       4.5
      28.0       6.6
      29.0       3.1
      30.0      27.2
      31.0       1.1
      37.0       2.4
      38.0       5.6
      39.0      29.4
      40.0       3.8
      41.0       1.7
      42.0       1.0
      43.0      14.7
      44.0       7.0
      45.0       7.2
      46.0       2.0
      49.0       1.2
      50.0      13.9
      51.0      35.3
      52.0      18.8
      53.0      13.8
      54.0       1.9
      55.0       6.5
      58.0       1.8
      61.0       5.8
      62.0      24.3
      63.0      55.5
      64.0      13.3
      65.0      12.2
      66.0      12.7
      67.0       7.5
      68.0       3.5
      69.0       4.5
      73.0       1.8
      74.0       8.7
      75.0      10.8
      76.0      11.2
      77.0      23.5
      78.0      26.4
      79.0      11.9
      80.0       6.8
      81.0       2.3
      82.0       1.9
      85.0       2.9
      86.0       8.3
      87.0      11.2
      88.0      11.9
      89.0      37.1
      90.0      21.4
      91.0       8.2
      92.0       7.7
      93.0       4.3
      94.0       6.3
      95.0       2.5
      96.0       1.3
     103.0       3.3
     104.0       4.6
     105.0      30.6
     106.0      28.6
     107.0      16.2
     108.0       5.3
     116.0      11.7
     117.0       5.6
     118.0     100.0
     119.0      22.0
     120.0       5.5
     121.0       8.2
     122.0       4.7
     123.0       1.4
     131.0       2.5
     132.0       3.3
     133.0      29.8
     134.0      25.5
     135.0      13.8
     136.0      27.6
     137.0       3.4
     145.0       5.2
     146.0       1.0
     148.0       5.1
     149.0       2.1
     150.0       5.0
     151.0       3.2
     152.0       2.8
     162.0       9.2
     163.0      15.4
     164.0       4.4
     165.0       6.4
     166.0       1.6
     167.0       2.4
     177.0       1.1
     179.0       9.9
     180.0       3.1
     181.0       1.8
     191.0      14.2
     192.0       3.7
     193.0       2.0
     196.0       1.0
     207.0       1.4
     208.0       1.0
     209.0      90.8
     210.0       9.7
     211.0       1.4
     226.0      31.0
     227.0       3.3

90 MHz in CDCl3

400 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₈ H₆ N₂ O₆	0.039 g : 0.5 ml CDCl₃
3,5-dinitro-o-toluic acid

    Assign.     Shift(ppm)

      A             8.819
      B             8.681
      C             2.626

     Hz     ppm     Int.

    791.56   8.839    151
    791.13   8.834    158
    789.06   8.811    217
    788.63   8.806    219
    780.56   8.716     23
    778.75   8.696    227
    778.31   8.691    232
    776.25   8.668    158
    775.81   8.663    158
    235.25   2.627   1000

¹H NMR	399.65 MHz
C₈ H₆ N₂ O₆	0.037 g : 0.5 ml DMSO-d₆
3,5-dinitro-o-toluic acid

    Assign.     Shift(ppm)

      A             8.801
      B             8.681
      C             2.636

     Hz     ppm     Int.

   3518.83   8.805    198
   3516.24   8.799    211
   3470.61   8.685    222
   3468.17   8.679    197
   1053.47   2.636   1000

KBr disc

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