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583-55-1

邻碘溴苯(583-55-1)质谱(MS)

产品名称:邻碘溴苯

CAS:583-55-1

分子式:C6H4BrI

分子量: 282.9

InChI:InChI=1S/C6H4BrI/c7-5-3-1-2-4-6(5)8/h1-4H

InChIKey: OIRHKGBNGGSCGS-UHFFFAOYSA-N

Smiles:C1(Br)=CC=CC=C1I

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    Mass

    MS-NW-6008          
    o-bromoiodobenzene
    C6H4BrI             (Mass of molecular ion:    282)
    

       Source Temperature: 260 °C
       Sample Temperature: 190 °C
       Reservoir, 75 eV
    

          37.0       3.2
          38.0       2.4
          39.0       1.0
          49.0       3.7
          50.0      32.8
          51.0       3.7
          73.0       3.1
          74.0      14.5
          75.0      33.2
          76.0      37.3
          77.0       2.4
         127.0       6.9
         128.0       1.6
         129.0       1.0
         131.0       1.0
         141.0       3.3
         142.0       3.1
         155.0      40.5
         156.0       3.4
         157.0      39.4
         158.0       2.7
         203.0       3.1
         282.0     100.0
         283.0       6.9
         284.0      97.6
         285.0       6.6
    

parameter in CDCl3

90 MHz in CDCl3

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    1H NMR 300 MHz
    C6 H4 Br I 10 wt% in CCl4
    o-bromoiodobenzene
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.552 D(B) 7.125 D(C) 6.913 D(D) 7.793 J(A,B) 7.98 J(A,C) 1.53 J(A,D) 0.29 J(B,C) 7.37 J(B,D) 1.62 J(C,D) 7.94 CASTELLANO,S. & KOSTELNIK,R. TETRAHEDRON LETT. 1967, 5211

         Hz     ppm     Int.
    

       2342.73   7.809    889
       2341.12   7.804    903
       2334.83   7.783    952
       2333.20   7.777    957
       2270.48   7.568    865
       2268.96   7.563    886
       2262.51   7.542    980
       2260.99   7.537   1000
       2146.08   7.154    503
       2144.43   7.148    505
       2138.67   7.129    768
       2137.04   7.123    779
       2130.75   7.102    570
       2129.11   7.097    551
       2082.04   6.940    617
       2080.49   6.935    614
       2074.17   6.914    781
       2073.05   6.910    727
       2072.65   6.909    744
       2066.76   6.889    468
       2065.22   6.884    456
    

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    1H NMR 89.56 MHz
    C6 H4 Br I 0.05 ml : 0.5 ml CDCl3
    o-bromoiodobenzene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.838 B 7.599 C *1 7.178 D *1 6.978

         Hz     ppm     Int.
    

        707.06   7.895    707
        705.50   7.878    669
        705.13   7.874    673
        703.06   7.851    109
        702.25   7.842    111
        701.25   7.830    123
        699.50   7.811   1000
        697.69   7.791    920
        695.56   7.767    108
        686.00   7.660    647
        684.31   7.641    787
        681.31   7.608    108
        680.94   7.604    108
        680.31   7.597    131
        678.44   7.576    833
        678.06   7.572    849
        676.56   7.555    996
        651.88   7.279    402
        650.06   7.259    480
        644.50   7.197    878
        642.75   7.177    791
        636.75   7.110    669
        634.88   7.089    582
        631.75   7.054    788
        629.94   7.034    785
        624.06   6.969    761
        622.38   6.950    778
        616.69   6.886    349
        615.00   6.867    316
    

in CDCl3

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liquid film

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