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21739-92-4

5-溴-2-氯苯甲酸(21739-92-4)质谱(MS)

产品名称:5-溴-2-氯苯甲酸

CAS:21739-92-4

分子式:C7H4BrClO2

分子量: 235.46

InChI:InChI=1S/C7H4BrClO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)

InChIKey: FGERXQWKKIVFQG-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC(Br)=CC=C1Cl

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    Mass

    MS-NW-9693          
    5-bromo-2-chlorobenzoic acid
    C7H4BrClO2          (Mass of molecular ion:    234)
    

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

          17.0       2.5
          18.0      13.0
          36.0       1.4
          37.0       2.6
          38.0       1.9
          39.0       1.0
          44.0       2.2
          45.0       1.8
          49.0       1.7
          50.0       6.6
          51.0       2.0
          53.0       1.2
          55.0       4.1
          56.0       1.3
          61.0       1.1
          62.0       1.0
          63.0       3.8
          64.0       1.2
          69.0       1.1
          73.0       5.4
          74.0      17.4
          75.0      24.3
          76.0       3.1
          77.0       1.9
          77.5       2.8
          78.0       1.8
          84.0       2.8
          85.0       1.3
          86.0       1.3
          91.0       1.9
          94.5       1.3
          95.5       1.6
          99.0       3.5
         101.0       1.3
         108.5       1.8
         109.0       5.2
         109.5       2.3
         110.0       9.9
         111.0       8.0
         112.0       3.6
         113.0       2.1
         139.0       1.9
         143.0       1.0
         145.0       1.4
         153.0       1.4
         154.0       4.2
         155.0       3.1
         156.0       5.1
         157.0       1.2
         173.0       2.3
         175.0       1.0
         183.0       1.0
         189.0      15.8
         190.0       3.9
         191.0      20.8
         192.0       3.4
         193.0       5.2
         199.0       2.4
         200.0       1.5
         201.0       2.4
         202.0       1.4
         206.0       1.1
         208.0       1.4
         217.0      51.8
         218.0       4.5
         219.0      66.5
         220.0       5.3
         221.0      16.6
         222.0       1.3
         234.0      77.0
         235.0       6.2
         236.0     100.0
         237.0       7.7
         238.0      24.5
         239.0       1.9
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C7 H4 Br Cl O2 0.040 g : 0.5 ml DMSO-d6
    5-bromo-2-chlorobenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 14. B 7.956 C 7.741 D 7.527

         Hz     ppm     Int.
    

       3181.11   7.960    950
       3178.76   7.954    957
       3099.91   7.757    659
       3097.35   7.751    575
       3094.57   7.744     37
       3094.15   7.743     36
       3091.37   7.736    776
       3088.80   7.729    736
       3085.60   7.721     23
       3012.30   7.538     54
       3010.17   7.533   1000
       3007.39   7.526     40
       3006.11   7.522     29
       3004.40   7.518     39
       3001.62   7.511    850
    

in DMSO-d6

in CDCl3

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KBr disc

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nujol mull

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