533-58-4

2-碘苯酚(533-58-4)质谱(MS)

产品名称:2-碘苯酚

CAS:533-58-4

分子式:C6H5IO

分子量: 220.01

InChI:InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H

InChIKey: KQDJTBPASNJQFQ-UHFFFAOYSA-N

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

Mass

MS-IW-6989          
o-iodophenol
C6H5IO              (Mass of molecular ion:    220)

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

      37.0       2.4
      38.0       5.4
      39.0      15.5
      50.0       1.9
      53.0       4.6
      61.0       1.8
      62.0       3.6
      63.0      10.7
      64.0       8.9
      65.0      38.1
      66.0       2.9
      74.0       1.2
      92.0       4.4
      93.0      21.5
      94.0       1.8
     110.0       2.7
     127.0       3.2
     191.0       1.1
     220.0     100.0
     221.0       6.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₆ H₅ I O	0.028 g : 0.5 ml CDCl₃
o-iodophenol

    Assign.     Shift(ppm)

      A             7.650
      B             7.234
      C             6.992
      D             6.670
      E             5.34
     
     J(A,B)=1.4HZ
     J(A,C)=0.2HZ
     J(A,D)=8.0HZ
     J(B,C)=8.2HZ
     J(B,D)=7.2HZ
     J(C,D)=1.5HZ

     Hz     ppm     Int.

   3066.04   7.672     33
   3062.01   7.662    891
   3060.67   7.659    945
   3058.35   7.653     59
   3054.08   7.642    927
   3052.73   7.639    968
   2900.02   7.257    567
   2898.44   7.253    606
   2896.85   7.249     73
   2896.61   7.248     73
   2895.51   7.246     72
   2892.70   7.239    729
   2891.85   7.236    837
   2891.11   7.235    768
   2890.26   7.232    764
   2887.33   7.225     47
   2886.72   7.224     50
   2884.52   7.218    771
   2882.93   7.214    694
   2802.86   7.014     39
   2802.37   7.013     41
   2798.71   7.003   1000
   2797.49   7.000    991
   2794.68   6.993     55
   2790.77   6.984    841
   2789.31   6.980    871
   2673.83   6.691    681
   2672.36   6.687    711
   2670.17   6.682     47
   2669.31   6.680     49
   2666.63   6.673    733
   2665.89   6.671    800
   2665.04   6.669    791
   2664.43   6.667    764
   2661.38   6.660     42
   2660.77   6.658     45
   2658.69   6.653    601
   2657.10   6.649    629
   2134.28   5.341    209

in CDCl3