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99-52-5

4-硝基-2-甲苯胺(99-52-5)质谱(MS)

产品名称:4-硝基-2-甲苯胺

CAS:99-52-5

分子式:C7H8N2O2

分子量: 152.15

InChI:InChI=1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3

InChIKey: XTTIQGSLJBWVIV-UHFFFAOYSA-N

Smiles:C1(N)=CC=C([N+]([O-])=O)C=C1C

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    Mass

    MS-NW-1472          
    4-nitro-o-toluidine
    C7H8N2O2            (Mass of molecular ion:    152)
    

       Source Temperature: 260 °C
       Sample Temperature: 170 °C
       Reservoir, 75 eV
    

          15.0       1.4
          17.0       1.1
          18.0       5.3
          26.0       1.5
          27.0       6.9
          28.0      20.3
          29.0       1.8
          30.0       4.6
          31.0       2.0
          32.0       4.2
          37.0       2.1
          38.0       5.2
          39.0      17.3
          40.0       2.8
          41.0       7.9
          42.0       5.6
          44.0       1.3
          46.0       1.0
          50.0       8.8
          51.0      18.8
          52.0      16.8
          53.0      13.8
          54.0       9.1
          55.0       1.8
          61.0       1.2
          62.0       3.7
          63.0       8.9
          64.0       3.0
          65.0       6.3
          66.0       6.9
          67.0       4.6
          68.0       1.1
          74.0       2.7
          75.0       2.8
          76.0       3.5
          77.0      64.3
          78.0      17.8
          79.0      56.1
          80.0       6.6
          89.0       2.3
          91.0       2.1
          93.0       4.3
          94.0      14.9
          95.0       1.2
         104.0      13.8
         105.0       7.3
         106.0      41.0
         107.0       3.6
         122.0      54.4
         123.0       4.6
         136.0       3.5
         150.0       1.1
         151.0       1.0
         152.0     100.0
         153.0       9.0
    

400 MHz in DMSO-d6

90 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C7 H8 N2 O2 0.039 g : 0.5 ml DMSO-d6
    4-nitro-o-toluidine
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.89 B 7.88 C 6.666 D 6.49 E 2.137 90MHZ : HSP-05-905

         Hz     ppm     Int.
    

       3156.13   7.898     98
       3152.59   7.889    276
       3149.66   7.882     50
       3143.55   7.866    138
       3140.87   7.860     92
       2668.58   6.678    235
       2659.91   6.656    226
       2593.14   6.489    175
        854.00   2.137   1000
    

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    1H NMR 89.56 MHz
    C7 H8 N2 O2 0.088 g : 0.5 ml DMSO-d6
    4-nitro-o-toluidine
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.89 B 7.88 C 6.695 D 6.48 E 2.160 A AND B WERE CONFIRMED BY LAOCN PROGRAM.

         Hz     ppm     Int.
    

        713.13   7.963     60
        710.38   7.932    223
        709.31   7.920    206
        707.13   7.896    174
        706.63   7.891    173
        703.69   7.858    180
        701.06   7.828     81
        604.31   6.748    203
        601.88   6.721     28
        600.25   6.703     71
        599.06   6.689     46
        598.50   6.683     44
        594.81   6.642    179
        591.06   6.600     24
        580.63   6.484    241
        193.50   2.161   1000
    

in DMSO-d6

in CDCl3

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KBr disc

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nujol mull

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4880 A,200 M,powder

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