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555-21-5

对硝基苯乙腈(555-21-5)核磁图(13CNMR)

产品名称:对硝基苯乙腈

CAS:555-21-5

分子式:C8H6N2O2

分子量: 162.15

InChI:InChI=1S/C8H6N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2

InChIKey: PXNJGLAVKOXITN-UHFFFAOYSA-N

Smiles:C1(CC#N)=CC=C([N+]([O-])=O)C=C1

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    Mass

    MS-NW-1720          
    (p-nitrophenyl)acetonitrile
    C8H6N2O2            (Mass of molecular ion:    162)
    

       Source Temperature: 250 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          18.0       3.7
          26.0       1.3
          27.0       2.2
          28.0       2.7
          30.0      19.2
          37.0       3.3
          38.0       6.2
          39.0      19.1
          40.0       1.7
          41.0       1.1
          44.0       1.5
          46.0       1.5
          49.0       1.4
          50.0      19.5
          51.0      12.3
          52.0       3.2
          61.0       3.9
          62.0      11.0
          63.0      29.7
          64.0       8.0
          65.0       5.4
          66.0       1.6
          73.0       1.0
          74.0       6.0
          75.0       5.9
          76.0       6.9
          77.0      18.7
          78.0       3.6
          85.0       1.0
          86.0       2.0
          87.0       3.6
          88.0       6.7
          89.0      87.3
          90.0      16.5
          91.0       1.1
         102.0       1.6
         103.0       1.5
         104.0      22.5
         105.0       2.4
         114.0       3.5
         115.0       3.7
         116.0     100.0
         117.0       9.4
         132.0      25.4
         133.0       2.3
         146.0       1.8
         162.0      64.6
         163.0       6.1
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C8 H6 N2 O2 0.042 g : 0.5 ml CDCl3
    (p-nitrophenyl)acetonitrile
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.252 B 7.564 C 3.918

         Hz     ppm     Int.
    

        748.25   8.355     32
        746.38   8.334     85
        743.94   8.307    465
        741.88   8.284    166
        739.56   8.258     57
        737.19   8.232    216
        735.13   8.209    593
        732.63   8.181     91
        683.50   7.632    101
        681.19   7.606    495
        679.00   7.582    159
        676.69   7.556     52
        674.31   7.530    159
        672.88   7.514    308
        672.19   7.506    368
        669.81   7.479     59
        357.06   3.987     30
        350.88   3.918   1000
        345.88   3.862     25
    

in CDCl3

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KBr disc

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nujol mull

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