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598-72-1

2-溴丙酸(598-72-1)核磁图(1HNMR)

产品名称:2-溴丙酸

CAS:598-72-1

分子式:C3H5BrO2

分子量: 152.97

InChI:InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)

InChIKey: MONMFXREYOKQTI-UHFFFAOYSA-N

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

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    Mass

    MS-NW-8494          
    2-bromopropionic acid
    C3H5BrO2            (Mass of molecular ion:    152)
    

       Source Temperature: 260 °C
       Sample Temperature: 140 °C
       Reservoir, 75 eV
    

          14.0       1.1
          15.0       2.0
          18.0       1.3
          25.0       2.8
          26.0      24.7
          27.0      90.4
          28.0      64.5
          29.0     100.0
          30.0       2.9
          31.0       2.0
          41.0       1.0
          42.0       1.3
          43.0       8.4
          44.0       4.2
          45.0      45.7
          46.0       1.3
          53.0       1.8
          55.0      14.5
          56.0       6.3
          57.0       1.1
          64.0       1.0
          72.0       1.2
          73.0      38.5
          74.0       3.0
          79.0       4.0
          80.0       4.9
          81.0       4.1
          82.0       4.7
         106.0       1.6
         107.0      16.3
         108.0      30.2
         109.0      16.1
         110.0      27.8
         111.0       1.1
         152.0       5.5
         154.0       5.3
    

parameter in CDCl3

90 MHz in CDCl3

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    1H NMR 300 MHz
    C3 H5 Br O2 0.04 ml : 0.5 ml CDCl3
    2-bromopropionic acid
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 11.50 D(B) 4.407 D(C) 1.855 J(B,C) 6.9

         Hz     ppm     Int.
    

       3450.03  11.500    192
       1332.46   4.442     81
       1325.68   4.419    246
       1318.72   4.396    250
       1311.86   4.373     86
        559.96   1.867   1000
        553.09   1.844    982
    

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    1H NMR 89.56 MHz
    C3 H5 Br O2 0.04 ml : 0.5 ml CDCl3
    2-bromopropionic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.50 B 4.407 C 1.855 J(B,C)=6.9HZ.

         Hz     ppm     Int.
    

       1030.00  11.501    146
        405.54   4.529     80
        398.54   4.450    241
        391.61   4.373    246
        384.69   4.296     93
        169.53   1.893   1000
        167.14   1.867     24
        162.61   1.816    936
    

in CDCl3

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CCl4 solution

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liquid film

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