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99-08-1

间硝基甲苯(99-08-1)核磁图(1HNMR)

产品名称:间硝基甲苯

CAS:99-08-1

分子式:C7H7NO2

分子量: 137.14

InChI:InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3

InChIKey: QZYHIOPPLUPUJF-UHFFFAOYSA-N

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

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    Mass

    MS-NW-2183          
    m-nitrotoluene
    C7H7NO2             (Mass of molecular ion:    137)
    

       Source Temperature: 280 °C
       Sample Temperature: 170 °C
       Reservoir, 75 eV
    

          18.0       1.1
          27.0       1.8
          30.0       3.6
          37.0       1.1
          38.0       2.4
          39.0      16.9
          40.0       1.1
          41.0       4.7
          50.0       4.2
          51.0       6.9
          52.0       1.8
          53.0       1.6
          61.0       1.2
          62.0       3.4
          63.0      10.5
          64.0       3.1
          65.0      46.4
          66.0       2.8
          74.0       1.0
          75.0       1.0
          77.0       6.5
          78.0       1.4
          79.0       7.4
          89.0       7.6
          90.0       4.2
          91.0     100.0
          92.0       8.0
         107.0       7.7
         121.0       1.6
         137.0      51.2
         138.0       4.3
    

parameter in CDCl3

90 MHz in CDCl3

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    1H NMR 300 MHz
    C7 H7 N O2 5.0 mol% in CCl4
    m-nitrotoluene
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.431 D(B) 7.367 D(C) 7.964 D(D) 7.979 J(A,B) 7.62 J(A,C) 1.00 J(A,D) 1.69 J(B,C) 8.24 J(B,D) 0.47 J(C,D) 2.32 D(E) 2.47 YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972)

         Hz     ppm     Int.
    

       2395.54   7.985     52
       2394.32   7.981    187
       2392.94   7.976    207
       2391.66   7.972     76
       2386.92   7.956     62
       2385.64   7.952     66
       2384.67   7.949     43
       2383.40   7.945     37
       2235.32   7.451     28
       2233.89   7.446     54
       2232.41   7.441     33
       2227.67   7.426     71
       2226.24   7.421    102
       2224.81   7.416     63
       2218.58   7.395     21
       2217.31   7.391     69
       2216.19   7.387     56
       2209.91   7.366     70
       2208.84   7.363     70
       2202.46   7.342     23
       2201.29   7.338     30
       2200.22   7.334     11
        740.99   2.470   1000
    

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    1H NMR 89.56 MHz
    C7 H7 N O2 0.04 ml : 0.5 ml CDCl3
    m-nitrotoluene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.09 to 7.92 B 7.51 C 7.39 D 2.46

         Hz     ppm     Int.
    

        721.06   8.052    108
        720.63   8.047    129
        719.88   8.038    154
        719.19   8.031    190
        718.56   8.024    201
        717.81   8.015    148
        716.88   8.005    117
        716.06   7.996    135
        713.88   7.971    106
        713.38   7.966     96
        712.19   7.953     31
        711.56   7.946     39
        711.00   7.939     35
        671.25   7.495    105
        670.81   7.491    116
        669.44   7.475    513
        667.63   7.455     96
        667.06   7.449     82
        666.00   7.437     77
        665.06   7.426     42
        661.75   7.389    167
        654.00   7.303     43
        220.63   2.464   1000
        220.19   2.459    895
    

in CDCl3

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CCl4 solution

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liquid film

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ANION RADICAL, ELECTROLYTIC REDUCTION IN ACETONITRILE

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