625-95-6

间碘甲苯(625-95-6)核磁图(¹³CNMR)

产品名称:间碘甲苯

CAS:625-95-6

分子式:C7H7I

分子量: 218.04

InChI:InChI=1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3

InChIKey: VLCPISYURGTGLP-UHFFFAOYSA-N

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

Mass

MS-NW-4188          
m-iodotoluene
C7H7I               (Mass of molecular ion:    218)

   Source Temperature: 230 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      27.0       1.3
      37.0       1.1
      38.0       2.7
      39.0      13.4
      40.0       1.2
      41.0       3.2
      50.0       5.3
      51.0       5.5
      52.0       1.7
      61.0       1.5
      62.0       4.0
      63.0      10.7
      64.0       3.8
      65.0      35.4
      66.0       2.0
      74.0       1.4
      75.0       1.1
      89.0      10.3
      90.0       6.1
      91.0     100.0
      92.0       7.4
     109.0       1.7
     127.0       2.9
     217.0       1.0
     218.0      96.8
     219.0       7.5

parameter in CDCl3

¹H NMR	300 MHz
C₇ H₇ I	5.0 mol% in CCl₄
m-iodotoluene

    Parameter     ppm  Hz

      D(A)         7.031
      D(B)         6.896
      D(C)         7.419
      D(D)         7.475
       J(A,B)          7.59
       J(A,C)          1.11
       J(A,D)          1.70
       J(B,C)          7.87
       J(B,D)          0.36
       J(C,D)          1.68
     
      D(E)         2.28
     
     YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972)
     SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS

     Hz     ppm     Int.

   2244.19   7.481     69
   2242.55   7.475    140
   2240.96   7.470     84
   2231.06   7.437     52
   2229.85   7.433     66
   2228.26   7.428     42
   2223.29   7.411     55
   2222.08   7.407     69
   2220.49   7.402     48
   2114.85   7.049     40
   2113.65   7.045     52
   2113.26   7.044     51
   2112.05   7.040     40
   2107.27   7.024     60
   2106.07   7.020     74
   2105.68   7.019     75
   2104.47   7.015     56
   2076.04   6.920     84
   2068.36   6.895    128
   2060.73   6.869     50
    684.01   2.280   1000

in CDCl3