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455-16-3

对甲基苯磺酰氟(455-16-3)核磁图(13CNMR)

产品名称:对甲基苯磺酰氟

CAS:455-16-3

分子式:C7H7FO2S

分子量: 174.19

InChI:InChI=1S/C7H7FO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3

InChIKey: IZZYABADQVQHLC-UHFFFAOYSA-N

Smiles:C1(S(F)(=O)=O)=CC=C(C)C=C1

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    Mass

    MS-NW-6714          
    p-toluenesulfonyl fluoride
    C7H7FO2S            (Mass of molecular ion:    174)
    

       Source Temperature: 260 °C
       Sample Temperature: 190 °C
       Reservoir, 75 eV
    

          27.0       2.0
          28.0       1.3
          38.0       2.5
          39.0      14.6
          40.0       1.2
          41.0       3.3
          50.0       5.3
          51.0       7.0
          52.0       2.2
          53.0       1.5
          61.0       1.6
          62.0       4.3
          63.0      11.2
          64.0       3.1
          65.0      25.1
          66.0       1.5
          67.0       1.0
          74.0       1.4
          75.0       1.3
          77.0       9.2
          78.0       3.5
          79.0       7.6
          86.0       1.1
          89.0      10.3
          90.0       8.1
          91.0     100.0
          92.0       7.9
         106.0       1.7
         107.0       8.0
         109.0       2.6
         173.0       1.1
         174.0      57.1
         175.0       5.0
         176.0       3.2
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C7 H7 F O2 S 0.048 g : 0.5 ml CDCl3
    p-toluenesulfonyl fluoride
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.879 B 7.422 C 2.487

         Hz     ppm     Int.
    

        712.50   7.956     36
        710.63   7.935    305
        708.94   7.916    114
        704.06   7.862    115
        702.19   7.841    466
        700.63   7.824     81
        670.81   7.491     36
        669.00   7.470    222
        668.06   7.460    315
        667.38   7.452    290
        662.25   7.395     53
        660.31   7.373    201
        659.63   7.366    214
        658.69   7.355    150
        223.06   2.491    990
        222.69   2.487   1000
    

in CDCl3

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KBr disc

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nujol mull

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