609-73-4

2-硝基碘苯(609-73-4)核磁圖(¹³CNMR)

產(chǎn)品名稱:2-硝基碘苯

CAS:609-73-4

分子式:C6H4INO2

分子量: 249.01

InChI:InChI=1S/C6H4INO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H

InChIKey: JXMZUNPWVXQADG-UHFFFAOYSA-N

Smiles:C1(I)=CC=CC=C1[N+]([O-])=O

Mass

MS-NW-1368          
o-iodonitrobenzene
C6H4INO2            (Mass of molecular ion:    249)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      28.0       1.7
      30.0       6.3
      37.0       2.3
      38.0       3.4
      39.0       3.6
      49.0       1.7
      50.0      34.5
      51.0       3.8
      53.0       1.0
      62.0       1.1
      63.0       6.0
      64.0       8.0
      73.0       1.7
      74.0       9.8
      75.0      12.2
      76.0      83.5
      77.0       5.9
      78.0       3.9
      92.0      22.2
      93.0       1.5
      94.0       2.3
     122.0       1.0
     127.0       4.2
     191.0       5.3
     203.0      50.2
     204.0       3.5
     219.0       6.5
     233.0       1.0
     249.0     100.0
     250.0       7.2

90 MHz in CDCl3

parameter in CDCl3

¹H NMR	89.56 MHz
C₆ H₄ I N O₂	0.049 g : 0.5 ml CDCl₃
o-iodonitrobenzene

    Assign.     Shift(ppm)

      A             8.035
      B             7.845
      C             7.488
      D             7.275
     
     J(A,C)=1.5HZ
     J(A,D)=7.8HZ
     J(B,C)=7.9HZ
     J(B,D)=1.8HZ

     Hz     ppm     Int.

    724.88   8.094    621
    724.69   8.092    621
    723.38   8.078    626
    723.00   8.073    593
    720.44   8.045     37
    719.69   8.036     30
    717.06   8.007    935
    715.56   7.990    854
    712.13   7.952     33
    711.38   7.944     36
    708.38   7.910    469
    706.50   7.889    592
    704.44   7.866     45
    703.25   7.853     33
    700.50   7.822    673
    698.63   7.801    843
    679.50   7.588    442
    678.00   7.571    508
    672.13   7.505    888
    670.63   7.489    802
    670.06   7.482    350
    667.88   7.458     36
    666.88   7.447     31
    664.25   7.417    637
    662.63   7.399    544
    661.00   7.381     38
    658.44   7.352    811
    656.56   7.331    812
    650.75   7.267   1000
    649.00   7.247    785
    646.38   7.218     32
    643.38   7.184    350
    641.63   7.165    320

¹H NMR	300 MHz
C₆ H₄ I N O₂	in CCl₄
o-iodonitrobenzene

    Parameter     ppm  Hz

      D(A)         7.80
      D(B)         7.36
      D(C)         7.29
      D(D)         7.99
       J(A,B)          7.90
       J(A,C)          1.35
       J(A,D)          0.28
       J(B,C)          7.20
       J(B,D)          1.45
       J(C,D)          7.71
     
     SMITH,W.B. & ROARK,J.L. J.AM.CHEM.SOC. 89, 5018 (1967)

     Hz     ppm     Int.

   2401.64   8.005    865
   2400.05   8.000    801
   2394.13   7.980   1000
   2392.50   7.975    941
   2344.74   7.816    854
   2343.22   7.811    932
   2336.99   7.790    871
   2335.51   7.785    972
   2216.76   7.389    378
   2215.18   7.384    413
   2209.53   7.365    835
   2207.96   7.360    795
   2201.90   7.340    714
   2200.21   7.334    644
   2194.45   7.315    723
   2192.87   7.310    757
   2186.94   7.290    847
   2185.47   7.285    875
   2179.69   7.266    375
   2178.21   7.261    341

in CDCl3