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6939-93-1

4-溴-1,3-苯二甲酸(6939-93-1)红外图谱(IR2)

分子式:C8H5BrO4

分子量: 245.03

InChI:InChI=1S/C8H5BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)

InChIKey: MSQIEZXCNYUWHN-UHFFFAOYSA-N

Smiles:C1(C(O)=O)=CC=C(Br)C(C(O)=O)=C1

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    Mass

    MS-NW-9787          
    4-bromoisophthalic acid
    C8H5BrO4            (Mass of molecular ion:    244)
    

       Source Temperature: 170 °C
       Sample Temperature: 140 °C
       Direct, 75 eV
    

          17.0       1.5
          18.0       7.6
          27.0       1.1
          28.0       1.8
          37.0       2.8
          38.0       2.8
          39.0       4.3
          44.0       2.0
          45.0       5.7
          49.0       1.7
          50.0      14.0
          51.0       5.1
          53.0       6.5
          55.0       1.1
          61.0       1.0
          62.0       2.4
          63.0      11.8
          64.0       7.8
          65.0       3.1
          66.0       1.0
          68.5       2.7
          69.0       1.4
          73.0       4.5
          74.0      23.3
          75.0      27.5
          76.0       8.5
          77.0       3.2
          78.0       1.0
          80.0       1.3
          81.0       5.2
          82.0       1.3
          90.0       1.2
          91.0       5.5
          92.0      17.5
          93.0       1.5
         102.0       2.8
         103.0       4.7
         105.0       1.5
         106.0       1.3
         109.0       1.8
         117.0       2.3
         119.0       5.2
         120.0       3.9
         143.0      19.7
         144.0       1.2
         145.0      19.0
         146.0       1.0
         149.0       1.2
         153.0       1.8
         154.0       1.7
         155.0       5.1
         156.0       1.8
         157.0       3.3
         165.0       1.2
         171.0       2.0
         173.0       1.7
         181.0       1.3
         183.0       4.4
         185.0       3.1
         199.0      18.5
         200.0       2.2
         201.0      17.6
         202.0       1.8
         216.0       1.3
         227.0      87.8
         228.0       7.8
         229.0      85.6
         230.0       7.6
         244.0     100.0
         245.0       9.0
         246.0      97.9
         247.0       8.8
         248.0       1.1
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C8 H5 Br O4 0.033 g : 0.5 ml DMSO-d6
    4-bromoisophthalic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 13.6 B 8.277 C 7.952 D 7.886 J(B,C)=2.1HZ J(C,D)=8.3HZ

         Hz     ppm     Int.
    

       5424.80  13.574     54
       3309.33   8.281    881
       3307.19   8.276    895
       3184.75   7.969    416
       3182.61   7.964    401
       3179.62   7.957     49
       3176.41   7.948    692
       3174.28   7.943    731
       3155.05   7.895   1000
       3146.71   7.874    599
    

in DMSO-d6

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KBr disc

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nujol mull

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