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99-09-2

3-硝基苯胺(99-09-2)核磁图(13CNMR)

产品名称:3-硝基苯胺

CAS:99-09-2

分子式:C6H6N2O2

分子量: 138.12

InChI:InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2

InChIKey: XJCVRTZCHMZPBD-UHFFFAOYSA-N

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

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    Mass

    MS-NW-1728          
    m-nitroaniline
    C6H6N2O2            (Mass of molecular ion:    138)
    

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

          18.0       2.4
          27.0       2.0
          28.0       3.5
          30.0       3.2
          37.0       2.9
          38.0       7.4
          39.0      27.9
          40.0       2.7
          41.0       7.2
          42.0       2.8
          44.0       1.2
          46.0       1.0
          50.0       3.1
          51.0       3.6
          52.0       9.7
          53.0       4.9
          54.0       2.5
          61.0       2.4
          62.0       4.9
          63.0      11.3
          64.0       9.2
          65.0      99.9
          66.0      12.4
          74.0       1.5
          75.0       1.3
          79.0       1.3
          80.0      14.9
          81.0       1.1
          90.0       1.8
          91.0       5.5
          92.0     100.0
          93.0       7.9
         108.0       8.7
         110.0       1.2
         138.0      85.9
         139.0       6.7
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C6 H6 N2 O2 0.037 g : 0.5 ml CDCl3
    m-nitroaniline
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.54 B 7.48 C 7.260 D 6.947 E 4.0 J(A,B)=2.1HZ J(A,C)=7.8HZ J(A,D)=1.2HZ J(B,C)=0.6HZ J(B,D)=2.3HZ J(C,D)=7.9HZ

         Hz     ppm     Int.
    

        682.81   7.625    197
        681.63   7.611    236
        680.69   7.601    315
        679.50   7.588    311
        675.00   7.537    232
        673.81   7.524    347
        672.88   7.514    734
        671.63   7.500   1000
        669.69   7.478    744
        669.06   7.471    765
        667.50   7.454    377
        666.94   7.447    264
        658.25   7.350    500
        657.63   7.343    445
        651.00   7.269    431
        650.38   7.262    923
        649.75   7.255    873
        642.56   7.175    492
        641.94   7.168    462
        626.88   7.000    516
        625.69   6.987    527
        624.56   6.974    500
        623.38   6.961    462
        618.94   6.911    300
        617.75   6.898    310
        616.75   6.887    286
        615.50   6.873    277
        355.69   3.972    160
    

in CDCl3

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KBr disc

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nujol mull

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