528-29-0

1,2-二硝基苯(528-29-0)核磁图(¹HNMR)

产品名称:1,2-二硝基苯

CAS:528-29-0

分子式:C6H4N2O4

分子量: 168.11

InChI:InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H

InChIKey: IZUKQUVSCNEFMJ-UHFFFAOYSA-N

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

Mass

MS-NW-1692          
o-dinitrobenzene
C6H4N2O4            (Mass of molecular ion:    168)

   Source Temperature: 250 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      14.0       1.8
      15.0       1.2
      16.0       1.6
      17.0       4.7
      18.0      18.6
      26.0       1.6
      27.0       2.8
      28.0       5.7
      29.0       1.7
      30.0     100.0
      31.0       1.1
      37.0       4.7
      38.0       9.5
      39.0      20.7
      40.0       2.2
      44.0       2.1
      46.0       3.7
      49.0       2.2
      50.0      43.0
      51.0      14.9
      52.0       8.4
      53.0       9.2
      61.0       1.9
      62.0       3.6
      63.0      31.3
      64.0      26.7
      65.0       1.8
      66.0       1.8
      68.0       1.0
      73.0       2.2
      74.0      13.9
      75.0      10.2
      76.0      18.6
      77.0       3.3
      78.0       9.1
      80.0       5.6
      92.0       5.9
      94.0       4.2
     122.0       2.1
     168.0      18.6
     169.0       1.5

parameter in acetone

90 MHz in CDCl3

¹H NMR	300 MHz
C₆ H₄ N₂ O₄	10 wt% in acetone
o-dinitrobenzene

    Parameter     ppm  Hz

      D(A)         8.158
      D(B)         8.006
       J(A,A')         0.34
       J(A,B)          8.12
       J(A,B')         1.32
       J(A',B)         1.32
       J(A',B')        8.12
       J(B,B')         7.73
     
     CASTELLANO,S. & KOSTELNIK,R. TETRAHEDRON LETT. 1967, 5211

     Hz     ppm     Int.

   2457.05   8.190     52
   2456.35   8.188     59
   2452.50   8.175    682
   2449.05   8.163    752
   2446.49   8.155    651
   2443.04   8.143   1000
   2438.86   8.130    156
   2410.35   8.034    155
   2406.16   8.021    998
   2402.71   8.009    653
   2400.16   8.001    752
   2396.70   7.989    684
   2392.85   7.976     59
   2392.15   7.974     52

¹H NMR	89.56 MHz
C₆ H₄ N₂ O₄	0.049 g : 0.5 ml CDCl₃
o-dinitrobenzene

    Assign.     Shift(ppm)

      A             7.94
      B             7.81
     
     CONFIRMED BY LAOCN PROGRAM.

     Hz     ppm     Int.

    717.94   8.017    227
    714.69   7.981    208
    713.81   7.971    216
    712.81   7.960    216
    710.94   7.939    331
    708.50   7.911    701
    708.06   7.906    700
    706.19   7.886    387
    705.13   7.874    283
    702.94   7.849   1000
    702.38   7.843    898
    700.00   7.816    414
    698.19   7.796    242
    697.13   7.784    286
    696.25   7.775    214
    693.19   7.740    302
    690.06   7.706     35

in CDCl3