636-98-6

4-硝基碘苯(636-98-6)Raman光谱

产品名称:4-硝基碘苯

CAS:636-98-6

分子式:C6H4INO2

分子量: 249.01

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

InChIKey: SCCCFNJTCDSLCY-UHFFFAOYSA-N

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

Mass

MS-NW-8946          
p-iodonitrobenzene
C6H4INO2            (Mass of molecular ion:    249)

   Source Temperature: 270 °C
   Sample Temperature: 140 °C
   Reservoir, 75 eV

      18.0       1.4
      28.0       1.3
      30.0       3.0
      37.0       1.6
      38.0       2.4
      49.0       1.2
      50.0      27.3
      51.0       2.0
      62.0       1.0
      63.0       2.8
      64.0       5.5
      73.0       2.2
      74.0      11.7
      75.0      12.8
      76.0      65.9
      77.0       4.5
      92.0       9.0
     127.0       1.4
     191.0      10.4
     203.0      32.5
     204.0       2.2
     219.0      21.3
     220.0       1.4
     233.0       1.6
     249.0     100.0
     250.0       7.0

parameter in acetone

400 MHz in CDCl3

¹H NMR	300 MHz
C₆ H₄ I N O₂	2 mol% in acetone
p-iodonitrobenzene

    Parameter     ppm  Hz

      D(A)         8.08
      D(B)         8.00
       J(A,A')         2.8
       J(A,B)          8.8
       J(A,B')         0.2
       J(A',B)         0.2
       J(A',B')        8.8
       J(B,B')         2.0
     
     DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)

     Hz     ppm     Int.

   2431.81   8.106     59
   2429.36   8.098    494
   2427.28   8.091    192
   2422.35   8.074    285
   2420.22   8.067   1000
   2417.82   8.059    165
   2406.18   8.021    165
   2403.79   8.013   1000
   2401.65   8.005    285
   2396.72   7.989    192
   2394.64   7.982    494
   2392.19   7.974     59

¹H NMR	399.65 MHz
C₆ H₄ I N O₂	0.041 g : 0.5 ml CDCl₃
p-iodonitrobenzene

    Assign.     Shift(ppm)

      A     *1      7.946
      B     *1      7.921

     Hz     ppm     Int.

   3182.50   7.964    239
   3180.05   7.958    132
   3175.90   7.947    232
   3173.22   7.940    978
   3171.88   7.937    316
   3169.56   7.931    314
   3167.97   7.927   1000
   3165.41   7.921    216
   3161.25   7.911    136
   3159.67   7.907    130
   3158.69   7.904    245
   3157.10   7.900     55

in CDCl3