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528-29-0

1,2-二硝基苯(528-29-0)质谱(MS)

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

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    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

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

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

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CCl4 solution

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KBr disc

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nujol mull

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4880 A,100M,powder

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ANION RADICAL, REACTION WITH NAOH IN DMSO

ANION RADICAL, ELECTROLYTIC REDUCTION IN CH3CN

ANION RADICAL, ELECTROLYTIC REDUCTION IN DMF

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