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608-30-0

2,6-二溴苯胺(608-30-0)核磁图(13CNMR)

产品名称:2,6-二溴苯胺

CAS:608-30-0

分子式:C6H5Br2N

分子量: 250.92

InChI:InChI=1S/C6H5Br2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2

InChIKey: XIRRDAWDNHRRLB-UHFFFAOYSA-N

Smiles:C1(N)=C(Br)C=CC=C1Br

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    Mass

    MS-NW-1840          
    2,6-dibromoaniline
    C6H5Br2N            (Mass of molecular ion:    249)
    

       Source Temperature: 240 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          18.0       2.3
          37.0       6.7
          38.0       8.7
          39.0       5.6
          40.0       1.0
          41.0       3.4
          44.0       1.0
          44.5       7.1
          45.0       2.9
          45.5      12.3
          46.0       1.0
          49.0       1.2
          50.0       1.9
          51.0       1.6
          52.0      12.5
          53.0       1.0
          60.0       1.1
          61.0       6.5
          62.0      10.8
          63.0      23.8
          64.0      10.7
          65.0       7.4
          74.0       2.5
          75.0       1.2
          84.5       4.5
          85.0       3.3
          85.5       4.5
          86.0       3.2
          88.0       2.0
          89.0       3.2
          90.0      61.8
          91.0      26.7
          92.0       1.8
         117.0       1.9
         119.0       1.8
         124.5       3.2
         125.5       5.8
         126.5       2.9
         143.0       4.5
         145.0       3.7
         168.0       1.5
         169.0       3.7
         170.0      13.6
         171.0       4.6
         172.0      11.5
         223.0       1.0
         249.0      50.8
         250.0       5.0
         251.0     100.0
         252.0       7.6
         253.0      48.1
         254.0       3.4
         327.0       1.5
         329.0       4.2
         331.0       3.8
         333.0       1.3
    

90 MHz in CDCl3

parameter in benzene-d6

parameter in cyclohexane

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    1H NMR 89.56 MHz
    C6 H5 Br2 N 0.048 g : 0.5 ml CDCl3
    2,6-dibromoaniline
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.353 B 6.466 C 4.4

         Hz     ppm     Int.
    

        663.00   7.403    736
        662.56   7.398    754
        660.38   7.374     63
        659.31   7.362     43
        658.50   7.353     34
        657.63   7.343     32
        654.94   7.313   1000
        651.50   7.275     48
        650.31   7.262     33
        649.75   7.255     31
        586.75   6.552    237
        579.19   6.468    244
        578.44   6.459    237
        576.31   6.435     35
        570.81   6.374    168
        397.56   4.440     83
    

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    1H NMR 300 MHz
    C6 H5 Br2 N 3 mol% in benzene-d6
    2,6-dibromoaniline
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.039 D(B) 5.990 D(C) 4.02 J(A,B) 7.98 J(A,C) 0.34 J(B,C) 0.00 WASYLISHEN,R. & SCHAEFER,T. CAN.J.CHEM. 48, 1263 (1970)

         Hz     ppm     Int.
    

       2115.74   7.052    483
       2107.77   7.026    511
       1804.89   6.016    171
       1796.93   5.990    296
       1788.94   5.963    154
       1206.04   4.020   1000
    

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    1H NMR 300 MHz
    C6 H5 Br2 N 3 mol% in cyclohexane
    2,6-dibromoaniline
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.233 D(B) 6.318 D(C) 4.42 J(A,B) 8.02 J(A,C) 0.36 J(B,C) 0.00 WASYLISHEN,R. & SCHAEFER,T. CAN.J.CHEM. 48, 1263 (1970)

         Hz     ppm     Int.
    

       2173.97   7.247    480
       2165.96   7.220    507
       1903.31   6.344    175
       1895.30   6.318    299
       1887.29   6.291    156
       1326.03   4.420   1000
    

in CDCl3

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KBr disc

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nujol mull

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