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528-45-0

3,4-二硝基苯甲酸(528-45-0)核磁图(1HNMR)

产品名称:3,4-二硝基苯甲酸

CAS:528-45-0

分子式:C7H4N2O6

分子量: 212.12

InChI:InChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)

InChIKey: OMVRRHJJQILIJX-UHFFFAOYSA-N

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

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    Mass

    MS-NW-0502          
    3,4-dinitrobenzoic acid
    C7H4N2O6            (Mass of molecular ion:    212)
    

       Source Temperature: 230 °C
       Sample Temperature: 140 °C
       Direct, 75 eV
    

          27.0       1.1
          28.0       1.7
          29.0       1.0
          30.0     100.0
          37.0       2.4
          38.0       5.4
          39.0       9.2
          40.0       1.1
          44.0       1.0
          45.0       6.7
          46.0       4.5
          50.0       9.6
          51.0       7.6
          52.0       9.1
          53.0       7.3
          55.0       2.2
          61.0       1.8
          62.0       5.4
          63.0      17.8
          64.0       9.5
          65.0       1.8
          66.0       1.6
          67.0       1.1
          68.0       2.1
          69.0       1.4
          70.0       1.4
          71.0       1.4
          73.0       2.5
          74.0      16.2
          75.0      19.4
          76.0       2.5
          77.0       2.2
          79.0       3.8
          80.0       5.3
          91.0       3.9
          92.0       2.6
          93.0       2.3
          96.0       3.7
         102.0       2.7
         103.0       9.0
         104.0       1.2
         108.0       3.4
         119.0       8.6
         120.0       2.9
         121.0       1.6
         124.0       1.0
         136.0       3.8
         138.0       1.7
         166.0       4.8
         195.0       1.0
         196.0       1.0
         212.0      26.6
         213.0       2.4
    

90 MHz in DMSO-d6

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    1H NMR 89.56 MHz
    C7 H4 N2 O6 0.036 g : 0.5 ml DMSO-d6
    3,4-dinitrobenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 14. B 8.584 C 8.429 D 8.346 J(B,C)=1.6HZ J(B,D)=0.5HZ J(C,D)=8.3HZ

         Hz     ppm     Int.
    

        769.90   8.597    547
        769.38   8.591    538
        768.27   8.579    764
        764.17   8.533     27
        762.12   8.510    241
        760.50   8.492    111
        758.45   8.469     39
        756.82   8.451     32
        753.83   8.418    770
        752.21   8.399    696
        749.13   8.365   1000
        748.62   8.359    797
        740.84   8.272    220
        740.33   8.267    171
    

in DMSO-d6

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KBr disc

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nujol mull

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