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88-72-2

邻硝基甲苯(88-72-2)Raman光谱

产品名称:邻硝基甲苯

CAS:88-72-2

分子式:C7H7NO2

分子量: 137.14

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

InChIKey: PLAZTCDQAHEYBI-UHFFFAOYSA-N

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

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    Mass

    MS-NW-5503          
    o-nitrotoluene
    C7H7NO2             (Mass of molecular ion:    137)
    

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

          26.0       1.0
          27.0       3.1
          28.0       2.7
          30.0       3.1
          37.0       1.9
          38.0       4.2
          39.0      25.4
          40.0       1.9
          41.0       6.4
          50.0       7.2
          51.0      12.4
          52.0       4.0
          53.0       3.0
          61.0       2.2
          62.0       5.8
          63.0      17.3
          64.0       7.6
          65.0      79.7
          66.0       6.2
          74.0       1.9
          75.0       1.8
          76.0       1.7
          77.0      19.5
          78.0       4.7
          79.0       4.0
          86.0       1.3
          87.0       1.0
          89.0      17.5
          90.0       9.9
          91.0      60.6
          92.0      49.4
          93.0       6.2
         107.0       1.2
         120.0     100.0
         121.0       9.1
         137.0      12.5
         138.0       1.1
    

parameter in CDCl3

90 MHz in CDCl3

400 MHz in CDCl3

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    1H NMR 300 MHz
    C7 H7 N O2 5.0 mol% in CCl4
    o-nitrotoluene
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.288 D(B) 7.429 D(C) 7.293 D(D) 7.895 J(A,B) 7.61 J(A,C) 1.45 J(A,D) 0.35 J(B,C) 7.28 J(B,D) 1.35 J(C,D) 8.18 D(E) 2.59 YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972)

         Hz     ppm     Int.
    

       2373.62   7.912     69
       2372.04   7.907     73
       2370.46   7.902     17
       2368.23   7.894     14
       2365.01   7.883     80
       2363.82   7.879     85
       2237.45   7.458     31
       2236.11   7.454     32
       2230.08   7.434     86
       2229.18   7.431     55
       2228.24   7.427     49
       2222.70   7.409     64
       2221.31   7.404     61
       2196.17   7.321     37
       2194.63   7.315     76
       2190.62   7.302     94
       2189.19   7.297    130
       2187.41   7.291    111
       2185.97   7.287     30
       2183.20   7.277     63
       2181.47   7.272     75
       2180.58   7.269     59
       2179.04   7.263     28
        777.02   2.590   1000
    

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    1H NMR 89.56 MHz
    C7 H7 N O2 0.04 ml : 0.5 ml CDCl3
    o-nitrotoluene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.94 B 7.48 C 7.41 to 7.20 D 2.589

         Hz     ppm     Int.
    

        716.94   8.006     67
        714.94   7.983     79
        712.88   7.960     42
        707.13   7.896    122
        707.00   7.895    122
        678.81   7.580     32
        672.69   7.512     69
        670.94   7.492     67
        669.56   7.477     47
        666.25   7.440    171
        664.38   7.419    164
        661.94   7.392    167
        660.13   7.371    146
        658.81   7.357    132
        655.50   7.320    103
        653.25   7.294     83
        650.75   7.267     66
        649.19   7.249     35
        646.69   7.221     30
        231.88   2.590   1000
    

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    1H NMR 399.65 MHz
    C7 H7 N O2 0.05 ml : 0.5 ml CDCl3
    o-nitrotoluene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.931 B 7.487 C 7.33 D 7.33 E 2.573

         Hz     ppm     Int.
    

       3174.93   7.945    152
       3173.46   7.941    149
       3170.90   7.935     40
       3169.31   7.931     32
       3166.26   7.923    166
       3165.16   7.920    163
       3001.22   7.510     78
       2999.88   7.507     80
       2993.77   7.491    180
       2992.31   7.488    148
       2986.21   7.473    117
       2984.86   7.469    114
       2934.81   7.344    139
       2934.20   7.342    133
       2932.37   7.338    165
       2931.76   7.336    190
       2931.03   7.334    181
       2930.30   7.333    148
       2929.57   7.331     97
       2927.25   7.325    186
       2925.66   7.321    116
       2924.93   7.319    133
       2924.19   7.317    142
       2923.46   7.316    133
       2920.41   7.308     86
       2919.80   7.306     87
       1038.82   2.600     38
       1028.20   2.573   1000
       1017.58   2.547     32
    

in CDCl3

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CCl4 solution

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liquid film

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ANION RADICAL, ELECTROREDUCTION IN CH3CN

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