119-30-2

5-碘水杨酸(119-30-2)红外图谱(IR2)

产品名称:5-碘水杨酸

CAS:119-30-2

分子式:C7H5IO3

分子量: 264.02

InChI:InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)

InChIKey: SWDNKOFGNPGRPI-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC(I)=CC=C1O

Mass

MS-KW-0207          
5-iodosalicylic acid
C7H5IO3             (Mass of molecular ion:    264)

   Source Temperature: 150 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       3.0
      28.0       1.1
      32.0       1.2
      37.0       1.3
      38.0       2.2
      39.0       2.6
      45.0       1.3
      50.0       1.2
      53.0       5.1
      61.0       1.9
      62.0       4.4
      63.0      20.9
      64.0       3.8
      74.0       1.0
      81.0       1.5
      91.0       5.3
      92.0       3.0
      95.0       2.3
     109.0       8.6
     119.0       1.3
     123.0       8.2
     124.0       1.0
     127.0       1.6
     128.0       1.0
     132.0       2.0
     154.0       1.0
     190.0       4.8
     191.0       1.0
     218.0      21.6
     219.0       2.5
     246.0     100.0
     247.0       8.7
     264.0      69.9
     265.0       5.5

90 MHz in DMSO-d6

400 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₇ H₅ I O₃	0.044 g : 0.5 ml DMSO-d₆
5-iodosalicylic acid

    Assign.     Shift(ppm)

      A            11.4
      B             8.036
      C             7.777
      D             6.818
     
     J(B,C)=2.3HZ
     J(C,D)=8.7HZ

     Hz     ppm     Int.

   1026.50  11.462     62
    722.99   8.073     41
    721.02   8.051    799
    718.71   8.025   1000
    715.98   7.995     39
    715.64   7.991     38
    714.87   7.983     39
    702.31   7.842    564
    700.00   7.816    422
    698.29   7.797     57
    697.18   7.785     40
    693.68   7.746    622
    691.28   7.719    537
    614.81   6.865    898
    613.44   6.850    151
    612.24   6.837     61
    606.09   6.768    771
    603.87   6.743     46

¹H NMR	399.65 MHz
C₇ H₅ I O₃	0.038 g : 0.5 ml DMSO-d₆
5-iodosalicylic acid

    Assign.     Shift(ppm)

      A             8.038
      B             7.787
      C             6.825

     Hz     ppm     Int.

   3213.65   8.042    917
   3211.36   8.036   1000
   3117.83   7.802    553
   3115.54   7.796    497
   3112.34   7.788     41
   3109.13   7.780    538
   3106.84   7.774    525
   2732.24   6.837    888
   2727.97   6.826     34
   2723.54   6.815    862

in DMSO-d6