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88-82-4

2,3,5-三碘苯甲酸(88-82-4)核磁图(1HNMR)

产品名称:2,3,5-三碘苯甲酸

CAS:88-82-4

分子式:C7H3I3O2

分子量: 499.81

InChI:InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)

InChIKey: ZMZGFLUUZLELNE-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC(I)=CC(I)=C1I

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    Mass

    MS-NW-2421          
    2,3,5-triiodobenzoic acid
    C7H3I3O2            (Mass of molecular ion:    500)
    

       Source Temperature: 240 °C
       Sample Temperature: 140 °C
       Direct, 75 eV
    

          17.0       1.3
          18.0       6.1
          28.0       2.1
          36.0       1.5
          37.0      10.9
          38.0       6.3
          39.0       2.0
          44.0       4.2
          45.0       5.4
          49.0       4.5
          50.0       4.8
          53.0       3.5
          61.0       3.6
          62.0       9.0
          63.0      29.5
          63.5       1.2
          64.0       3.7
          72.0       2.1
          73.0      24.5
          74.0     100.0
          75.0      35.1
          76.0       3.0
          77.0       1.0
          90.0       6.9
          91.0      42.2
          92.0       7.0
         101.0       1.3
         118.0       2.2
         119.0       8.5
         120.0       1.3
         127.0      25.5
         128.0      13.3
         152.0       2.2
         164.0       1.5
         176.0       4.4
         179.0       1.9
         189.0       7.6
         190.0       5.8
         191.0       2.4
         200.0       3.8
         201.0      23.7
         202.0       4.3
         217.0       4.0
         218.0      53.9
         219.0       4.3
         245.0       9.6
         246.0       9.9
         247.0       3.6
         250.0       3.7
         254.0       6.5
         317.0       3.3
         328.0       2.8
         329.0       1.0
         345.0       1.1
         373.0       5.9
         374.0       6.5
         483.0       3.1
         500.0      29.7
         501.0       2.3
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C7 H3 I3 O2 0.042 g : 0.5 ml DMSO-d6
    2,3,5-triiodobenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 14. B 8.342 C 7.760 J(B,C)=2.0HZ

         Hz     ppm     Int.
    

       3334.96   8.345    986
       3333.01   8.340    988
       3102.54   7.764   1000
       3100.59   7.759    971
    

in DMSO-d6

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KBr disc

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nujol mull

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