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4170-24-5

2-氯丁酸(4170-24-5)核磁图(13CNMR)

产品名称:2-氯丁酸

CAS:4170-24-5

分子式:C4H7ClO2

分子量: 122.55

InChI:InChI=1S/C4H7ClO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)

InChIKey: RVBUZBPJAGZHSQ-UHFFFAOYSA-N

Smiles:C(O)(=O)C(Cl)CC

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    Mass

    MS-NW-4354          
    2-chlorobutyric acid
    C4H7ClO2            (Mass of molecular ion:    122)
    

       Source Temperature: 230 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          15.0       3.1
          18.0       1.8
          25.0       1.0
          26.0       6.6
          27.0      32.2
          28.0       4.4
          29.0      18.7
          31.0       2.2
          35.0       1.3
          36.0       6.3
          37.0       3.5
          38.0       6.2
          39.0      34.4
          40.0      11.2
          41.0     100.0
          42.0      56.3
          43.0       7.6
          44.0       2.4
          45.0      18.6
          48.0       1.5
          49.0       6.4
          50.0       1.0
          51.0       2.1
          53.0       1.1
          55.0       5.5
          57.0       2.3
          58.0       1.3
          60.0      10.3
          61.0       2.1
          62.0       2.3
          63.0       1.7
          65.0       1.0
          68.0       5.0
          69.0      10.2
          70.0       1.5
          71.0       2.2
          73.0       3.6
          75.0       2.3
          76.0      19.7
          77.0      26.2
          78.0       7.2
          79.0       8.6
          80.0       1.5
          85.0       1.5
          86.0       5.5
          87.0      25.2
          88.0       1.4
          94.0      96.3
          95.0       2.5
          96.0      32.1
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C4 H7 Cl O2 0.04 ml : 0.5 ml CDCl3
    2-chlorobutyric acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.6 B 4.288 C *1 2.15 D *1 1.96 E 1.089

         Hz     ppm     Int.
    

       1036.16  11.570    621
        391.02   4.367    222
        384.95   4.299    226
        383.67   4.284    286
        377.60   4.217    248
        200.46   2.239     47
        197.30   2.203     40
        194.31   2.170     50
        192.60   2.151    125
        189.95   2.121    155
        187.56   2.095     51
        186.45   2.082    134
        185.00   2.066    150
        182.78   2.041    217
        180.04   2.011     54
        178.93   1.998    134
        177.73   1.985     79
        175.51   1.960    164
        171.75   1.918     58
        168.76   1.885     81
        104.42   1.166    496
         97.33   1.087   1000
         89.89   1.004    326
    

in CDCl3

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liquid film

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