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3958-60-9

2-硝基苄溴(3958-60-9)红外图谱(IR1)

产品名称:2-硝基苄溴

CAS:3958-60-9

分子式:C7H6BrNO2

分子量: 216.03

InChI:InChI=1S/C7H6BrNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2

InChIKey: HXBMIQJOSHZCFX-UHFFFAOYSA-N

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

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    Mass

    MS-NW-2584          
    alpha-bromo-o-nitrotoluene
    C7H6BrNO2           (Mass of molecular ion:    215)
    

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

          18.0       2.4
          26.0       1.0
          27.0       2.7
          28.0       3.8
          29.0       3.6
          30.0      11.7
          37.0       2.5
          38.0       5.6
          39.0      17.2
          40.0       3.1
          41.0       1.0
          44.0       1.0
          49.0       1.0
          50.0      10.0
          51.0      21.7
          52.0       8.2
          53.0       4.3
          61.0       2.6
          62.0       8.9
          63.0      27.0
          64.0      13.5
          65.0      38.1
          66.0       3.9
          74.0       1.9
          75.0       2.5
          76.0       6.9
          77.0      24.8
          78.0     100.0
          79.0       7.6
          80.0       8.8
          81.0       1.5
          82.0       1.2
          86.0       1.6
          87.0       1.7
          88.0       1.2
          89.0      49.2
          90.0      44.4
          91.0      10.0
          92.0      74.6
          93.0       6.3
         104.0       1.6
         105.0      20.1
         106.0       3.1
         108.0      26.8
         109.0       2.0
         118.0       2.3
         119.0       6.4
         120.0       1.9
         121.0       1.2
         136.0      80.5
         137.0       6.9
         169.0       3.0
         171.0       3.0
    

parameter in DMSO-d6

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    1H NMR 300 MHz
    C7 H6 Br N O2 0.041 g : 0.5 ml DMSO-d6
    alpha-bromo-o-nitrotoluene
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 8.049 D(B) 7.860 D(C) 7.792 D(D) 7.550 D(E) 4.842 J(A,B) 0. J(A,C) 1.2 J(A,D) 8.1 J(A,E) 0. J(B,C) 7.8 J(B,D) 1.1 J(B,E) 0.4 J(C,D) 7.32 J(C,E) 0. J(D,E) 0.

         Hz     ppm     Int.
    

       2419.41   8.065    217
       2418.30   8.061    222
       2411.35   8.038    241
       2410.21   8.034    246
       2363.19   7.877    119
       2362.05   7.873    131
       2355.43   7.851    268
       2354.29   7.848    260
       2345.06   7.817    154
       2343.95   7.813    152
       2337.90   7.793    194
       2336.85   7.789    208
       2330.17   7.767     92
       2329.03   7.763     89
       2272.96   7.577    134
       2271.67   7.572    131
       2265.76   7.553    138
       2264.72   7.549    212
       2263.67   7.546    144
       2257.73   7.526    100
       2256.47   7.522     97
       1452.61   4.842   1000
    

in DMSO-d6

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KBr disc

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