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1985-12-2

4-溴苯基异硫氰酸酯(1985-12-2)红外图谱(IR2)

分子式:C7H4BrNS

分子量: 214.08

InChI:InChI=1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

InChIKey: XQACWEBGSZBLRG-UHFFFAOYSA-N

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

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    Mass

    MS-IW-0040          
    p-bromophenyl isothiocyanate
    C7H4BrNS            (Mass of molecular ion:    213)
    

       Source Temperature: 240 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          37.0       2.3
          38.0       2.6
          39.0       2.2
          44.0       1.0
          49.0       1.3
          50.0      14.1
          51.0       4.2
          61.0       1.5
          62.0       2.1
          63.0       5.4
          64.0       3.3
          66.5       1.5
          67.0       6.4
          70.0       1.1
          73.0       1.6
          74.0       7.6
          75.0      18.9
          76.0      13.8
          83.0       1.4
          90.0      11.4
         102.0       4.6
         106.5       4.6
         107.0       4.5
         107.5       4.7
         108.0       1.5
         133.0       2.1
         134.0      37.6
         135.0       3.4
         136.0       1.8
         155.0      18.2
         156.0       1.2
         157.0      17.7
         158.0       1.1
         181.0       1.6
         183.0       1.6
         213.0      98.3
         214.0       8.8
         215.0     100.0
         216.0       8.8
         217.0       4.7
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C7 H4 Br N S 0.048 g : 0.5 ml CDCl3
    p-bromophenyl isothiocyanate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.465 B 7.086

         Hz     ppm     Int.
    

       2993.04   7.490     40
       2990.84   7.484    145
       2988.04   7.477    945
       2985.96   7.472    340
       2981.32   7.460    362
       2979.25   7.455    998
       2976.44   7.448    155
       2838.87   7.104    160
       2836.06   7.097   1000
       2833.98   7.092    343
       2829.35   7.080    330
       2827.27   7.075    872
       2824.46   7.068    128
    

in CDCl3

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KBr disc

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nujol mull

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