100-25-4

1,4-DINITROBENZENE(100-25-4) MS

Product Name1,4-DINITROBENZENE

CAS 100-25-4

Molecular FormulaC6H4N2O4

Molecular Weight168.11

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

InChIKey FYFDQJRXFWGIBS-UHFFFAOYSA-N

SmilesC1([N+]([O-])=O)=CC=C([N+]([O-])=O)C=C1

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1,4-DINITROBENZENE(100-25-4) MS
Mass

MS-NW-3757          
p-dinitrobenzene
C6H4N2O4            (Mass of molecular ion:    168)

   Source Temperature: 200 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       1.0
      26.0       1.6
      27.0       1.0
      28.0       4.9
      30.0     100.0
      37.0       5.0
      38.0       7.7
      39.0       5.5
      46.0       1.8
      49.0       2.0
      50.0      53.9
      51.0       6.9
      52.0       2.5
      53.0       3.7
      54.0       1.3
      61.0       2.8
      62.0       4.6
      63.0      15.0
      64.0      22.8
      65.0       1.7
      73.0       3.0
      74.0      19.6
      75.0      81.0
      76.0      58.8
      77.0       5.5
      92.0      28.1
      93.0       2.2
     122.0      30.6
     123.0       2.3
     152.0       2.6
     168.0      92.1
     169.0       6.8
     170.0       1.0

parameter in CDCl3

parameter in cyclohexane + acetone

1,4-DINITROBENZENE(100-25-4) MS

¹H NMR	300 MHz
C₆ H₄ N₂ O₄	0.039 g : 0.5 ml CDCl₃
p-dinitrobenzene

    Parameter     ppm  Hz

      D(A)         8.456

     Hz     ppm     Int.

   2536.80   8.456   1000

1,4-DINITROBENZENE(100-25-4) MS

¹H NMR	300 MHz
C₆ H₄ N₂ O₄	in cyclohexane + acetone
p-dinitrobenzene

    Parameter     ppm  Hz

      D(A)         8.413
     
     MARTIN,J. & DAILEY,B.P. J.CHEM.PHYS. 37, 2594 (1962)

     Hz     ppm     Int.

   2523.90   8.413   1000

CCl4 solution

KBr disc

nujol mull

ANION RADICAL, ELECTROLYTIC REDUCTION IN CH3CN

ANION RADICAL, ELECTROLYTIC REDUCTION IN DMF

ANION RADICAL, ELECTROREDUCTION IN DMF, RT

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