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615-41-8

1-氯-2-碘苯(615-41-8)核磁图(13CNMR)

产品名称:1-氯-2-碘苯

CAS:615-41-8

分子式:C6H4ClI

分子量: 238.45

InChI:InChI=1S/C6H4ClI/c7-5-3-1-2-4-6(5)8/h1-4H

InChIKey: MPEOPBCQHNWNFB-UHFFFAOYSA-N

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

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    Mass

    MS-NW-8540          
    o-chloroiodobenzene
    C6H4ClI             (Mass of molecular ion:    238)
    

       Source Temperature: 260 °C
       Sample Temperature: 140 °C
       Reservoir, 75 eV
    

          27.0       1.0
          36.0       1.1
          37.0       3.6
          38.0       2.7
          39.0       1.5
          49.0       4.1
          50.0      30.7
          51.0       8.4
          61.0       2.1
          72.0       1.1
          73.0       4.3
          74.0      17.3
          75.0      59.4
          76.0      14.1
          84.0       3.3
          85.0       5.8
          86.0       1.3
          87.0       1.8
         110.0       1.7
         111.0      83.3
         112.0       6.0
         113.0      26.5
         114.0       1.8
         119.0       2.9
         127.0       9.0
         238.0     100.0
         239.0       6.6
         240.0      32.0
         241.0       2.1
    

400 MHz in CDCl3

parameter in TMS

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    1H NMR 399.65 MHz
    C6 H4 Cl I 0.05 ml : 0.5 ml CDCl3
    o-chloroiodobenzene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.809 B 7.405 C 7.246 D 6.914

         Hz     ppm     Int.
    

       3125.98   7.822    805
       3124.39   7.818    861
       3121.58   7.811     61
       3117.92   7.802    860
       3116.46   7.798    914
       3114.01   7.792     46
       2964.60   7.418    741
       2963.26   7.415    795
       2956.54   7.398    986
       2954.96   7.394   1000
       2904.30   7.268    700
       2902.71   7.264    664
       2900.39   7.258     52
       2896.97   7.249    782
       2896.24   7.247    663
       2895.39   7.245    870
       2894.78   7.244    667
       2891.36   7.235     48
       2888.92   7.229    647
       2887.33   7.225    630
       2771.48   6.935    709
       2769.90   6.931    679
       2767.58   6.926     53
       2764.04   6.917    681
       2763.55   6.915    816
       2762.57   6.913    778
       2761.96   6.911    778
       2758.67   6.903     46
       2756.10   6.897    570
       2754.64   6.893    629
    

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    1H NMR 300 MHz
    C6 H4 Cl I 10 mol% in TMS
    o-chloroiodobenzene
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.714 D(B) 6.751 D(C) 7.087 D(D) 7.284 J(A,B) 7.96 J(A,C) 1.55 J(A,D) 0.30 J(B,C) 7.40 J(B,D) 1.53 J(C,D) 8.01 CRECELY,R.W. ET AL. SPECTROCHIM.ACTA 24A, 685 (1968)

         Hz     ppm     Int.
    

       2319.00   7.730    848
       2317.47   7.725    861
       2311.05   7.703    897
       2309.53   7.698    908
       2190.24   7.301    751
       2188.72   7.296    772
       2182.25   7.274    990
       2180.71   7.269   1000
       2134.43   7.115    543
       2132.89   7.110    540
       2127.02   7.090    735
       2126.48   7.088    642
       2125.49   7.085    758
       2119.05   7.063    485
       2117.50   7.058    473
       2033.55   6.778    565
       2032.00   6.773    558
       2025.64   6.752    732
       2024.57   6.749    695
       2024.12   6.747    687
       2018.22   6.727    466
       2016.67   6.722    455
    

in CDCl3

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liquid film

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