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1592-00-3

异氰酸2-溴苯酯(1592-00-3)核磁图(13CNMR)

产品名称:异氰酸2-溴苯酯

CAS:1592-00-3

分子式:C7H4BrNO

分子量: 198.02

InChI:InChI=1S/C7H4BrNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H

InChIKey: GOOVAYJIVMBWPP-UHFFFAOYSA-N

Smiles:C1(Br)=CC=CC=C1N=C=O

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    Mass

    MS-NW-9670          
    o-bromophenyl isocyanate
    C7H4BrNO            (Mass of molecular ion:    197)
    

       Source Temperature: 260 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          28.0       1.1
          37.0       3.5
          38.0       3.9
          39.0       7.3
          44.5       5.0
          45.0       1.8
          50.0       3.2
          51.0       1.5
          61.0       1.9
          62.0       3.8
          63.0      14.5
          64.0       6.6
          74.0       1.2
          75.0       1.8
          84.5       2.1
          85.5       2.0
          88.0       1.3
          89.0       1.2
          90.0      62.8
          91.0       4.5
          98.5       4.3
          99.5       4.2
         118.0       2.8
         153.0       1.0
         169.0      13.7
         170.0       1.4
         171.0      13.6
         197.0     100.0
         198.0       8.0
         199.0      97.7
         200.0       7.9
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C7 H4 Br N O 0.05 ml : 0.5 ml CDCl3
    o-bromophenyl isocyanate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.516 B 7.213 C 7.077 D 7.016

         Hz     ppm     Int.
    

       3008.91   7.529    846
       3007.45   7.526    855
       3003.30   7.515     52
       3000.85   7.509    893
       2999.39   7.506    911
       2892.09   7.237    430
       2890.63   7.233    429
       2887.82   7.226     36
       2884.64   7.218    678
       2884.16   7.217    701
       2883.30   7.215    773
       2882.69   7.214    657
       2879.64   7.206     55
       2876.71   7.199    666
       2875.24   7.195    647
       2832.64   7.088    881
       2830.93   7.084   1000
       2827.03   7.074     64
       2824.58   7.068    710
       2823.00   7.064    753
       2818.12   7.052     35
       2812.26   7.037    636
       2810.67   7.033    553
       2804.81   7.019    660
       2804.20   7.017    676
       2803.22   7.015    626
       2802.61   7.013    602
       2799.44   7.005     45
       2796.88   6.999    492
       2795.17   6.995    452
    

in CDCl3

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liquid film

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