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618-88-2

5-硝基异酞酸(618-88-2)红外图谱(IR1)

产品名称:5-硝基异酞酸

CAS:618-88-2

分子式:C8H5NO6

分子量: 211.13

InChI:InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)

InChIKey: NBDAHKQJXVLAID-UHFFFAOYSA-N

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

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    Mass

    MS-NW-9220          
    5-nitroisophthalic acid
    C8H5NO6             (Mass of molecular ion:    211)
    

       Source Temperature: 220 °C
       Sample Temperature: 150 °C
       Direct, 75 eV
    

          18.0       2.1
          27.0       2.4
          28.0       3.0
          30.0      14.1
          37.0       1.4
          38.0       1.8
          39.0       6.9
          44.0       1.3
          45.0       4.5
          50.0       6.6
          51.0       4.1
          53.0       8.8
          55.0       2.2
          62.0       2.0
          63.0       5.7
          64.0       2.7
          65.0      24.5
          66.0       2.1
          69.0       3.6
          73.0       2.1
          74.0      14.3
          75.0      19.0
          76.0       1.9
          79.0       1.2
          81.0      25.4
          82.0       1.5
          91.0       3.5
          92.0       1.9
          93.0       1.1
          97.0       1.5
         101.0       1.6
         102.0       4.3
         107.0       3.2
         109.0       7.5
         119.0      14.4
         120.0       9.7
         121.0       1.1
         125.0       1.4
         135.0       1.0
         136.0       1.4
         137.0       3.5
         147.0       4.3
         148.0       7.5
         153.0       4.1
         163.0       3.1
         165.0      59.9
         166.0       6.0
         167.0       1.1
         181.0      13.5
         182.0       1.2
         194.0       5.7
         195.0       1.5
         211.0     100.0
         212.0       9.9
         213.0       1.6
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C8 H5 N O6 0.037 g : 0.5 ml DMSO-d6
    5-nitroisophthalic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.743 B 8.710

         Hz     ppm     Int.
    

       3495.03   8.746    865
       3493.50   8.742   1000
       3482.51   8.714    335
       3480.99   8.711    451
       3479.46   8.707    229
    

in DMSO-d6

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KBr disc

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nujol mull

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