1,2-二碘苯(615-42-9)核磁圖(¹³CNMR)

產(chǎn)品名稱:1,2-二碘苯

CAS:615-42-9

分子式:C6H4I2

分子量: 329.9

InChI:InChI=1S/C6H4I2/c7-5-3-1-2-4-6(5)8/h1-4H

InChIKey: BBOLNFYSRZVALD-UHFFFAOYSA-N

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

Mass

MS-NW-1001          
o-diiodobenzene
C6H4I2              (Mass of molecular ion:    330)

   Source Temperature: 250 °C
   Sample Temperature: 130 °C
   Reservoir, 75 eV

      28.0       1.3
      49.0       1.3
      50.0      15.9
      51.0       1.0
      73.0       1.2
      74.0       6.1
      75.0       6.6
      76.0      36.7
      77.0       2.4
     127.0       4.9
     165.0       2.3
     203.0      35.4
     204.0       2.4
     254.0       1.8
     330.0     100.0
     331.0       6.7

parameter in CDCl3

90 MHz in CDCl3

¹H NMR	300 MHz
C₆ H₄ I₂	10 wt% in CCl₄
o-diiodobenzene

    Parameter     ppm  Hz

      D(A)         7.809
      D(B)         6.959
       J(A,A')         0.30
       J(A,B)          8.02
       J(A,B')         1.49
       J(A',B)         1.49
       J(A',B')        8.02
       J(B,B')         7.31
     
     CASTELLANO,S & KOSTELNIK,R. TETRAHEDRON LETT. 1967, 5211

     Hz     ppm     Int.

   2351.09   7.837     92
   2347.53   7.825    929
   2344.01   7.813    855
   2341.53   7.805    848
   2338.01   7.793   1000
   2334.37   7.781    109
   2096.03   6.987    109
   2092.39   6.975   1000
   2088.88   6.963    848
   2086.39   6.955    855
   2082.89   6.943    927
   2079.32   6.931     92

¹H NMR	89.56 MHz
C₆ H₄ I₂	0.02 ml : 0.5 ml CDCl₃
o-diiodobenzene

    Assign.     Shift(ppm)

      A             7.863
      B             7.024

     Hz     ppm     Int.

    713.44   7.967     63
    712.75   7.959     61
    709.25   7.920    785
    707.81   7.904     42
    705.69   7.880    835
    703.25   7.853    686
    699.81   7.814    982
    698.63   7.801     43
    696.13   7.773    106
    637.13   7.115    111
    633.44   7.073   1000
    631.06   7.047     50
    630.00   7.035    583
    627.56   7.008    815
    624.00   6.968    798
    622.88   6.955     42
    620.50   6.929     62
    619.88   6.922     63

in CDCl3