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532-28-5

扁桃腈(532-28-5)核磁图(13CNMR)

产品名称:扁桃腈

CAS:532-28-5

分子式:C8H7NO

分子量: 133.15

InChI:InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H

InChIKey: NNICRUQPODTGRU-UHFFFAOYSA-N

Smiles:C(C1C=CC=CC=1)(O)C#N

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    Mass

    MS-NW-4805          
    alpha-hydroxyphenylacetonitrile
    C8H7NO              (Mass of molecular ion:    133)
    

       Source Temperature: 260 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          18.0       1.5
          26.0       5.5
          27.0      38.3
          28.0       1.8
          29.0       3.1
          37.0       3.3
          38.0       3.9
          39.0       7.6
          49.0       2.1
          50.0      17.3
          51.0      38.1
          52.0      10.8
          53.0       1.2
          54.0       1.4
          61.0       1.3
          62.0       1.9
          63.0       3.4
          73.0       1.6
          74.0       5.8
          75.0       3.1
          76.0       4.5
          77.0      94.1
          78.0      20.2
          79.0       9.4
          89.0       2.7
         104.0       3.7
         105.0     100.0
         106.0      88.7
         107.0       8.5
         115.0       8.9
         116.0       7.0
         132.0      11.2
         133.0      17.3
         134.0       1.6
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C8 H7 N O 0.04 ml : 0.5 ml CDCl3
    alpha-hydroxyphenylacetonitrile
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.70 to 7.22 B 5.460 C 3.75

         Hz     ppm     Int.
    

        678.63   7.578     34
        676.19   7.551     32
        674.44   7.531     54
        673.06   7.516     59
        672.56   7.510     57
        671.50   7.498     49
        670.19   7.484     67
        669.50   7.476     69
        669.00   7.470     69
        668.50   7.465     88
        666.94   7.447    317
        666.00   7.437    904
        664.44   7.419   1000
        662.13   7.394    297
        660.69   7.378    127
        659.94   7.369    104
        658.69   7.355     49
        657.06   7.337    103
        655.81   7.323     32
        489.06   5.461    168
        336.06   3.753     76
    

in CDCl3

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CCl4 solution

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liquid film

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