1,3-Dinitrobenzene(99-65-0) IR3

Product Name1,3-Dinitrobenzene

CAS 99-65-0

Molecular FormulaC6H4N2O4

Molecular Weight168.11

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

InChIKey WDCYWAQPCXBPJA-UHFFFAOYSA-N

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

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Mass

MS-NW-0221          
m-dinitrobenzene
C6H4N2O4            (Mass of molecular ion:    168)

   Source Temperature: 120 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      26.0       1.6
      27.0       1.4
      28.0       1.0
      29.0       1.1
      30.0      96.7
      37.0       8.0
      38.0      12.3
      39.0       9.8
      40.0       1.0
      46.0       4.8
      49.0       3.9
      50.0      81.9
      51.0      12.9
      52.0       4.1
      53.0       2.1
      54.0       1.0
      55.0       1.5
      61.0       4.2
      62.0       7.0
      63.0      22.8
      64.0      25.7
      65.0       1.6
      66.0       1.1
      73.0       5.8
      74.0      37.8
      75.0      85.3
      76.0     100.0
      77.0       8.7
      78.0       1.1
      79.0       1.3
      87.0       1.1
      88.0       1.1
      90.0       1.0
      92.0      33.6
      93.0       2.8
     122.0      32.3
     123.0       2.2
     138.0       2.0
     152.0       3.6
     168.0      84.2
     169.0       6.5
     170.0       1.2

parameter in CDCl3

400 MHz in CDCl3

¹H NMR	300 MHz
C₆ H₄ N₂ O₄	15 wt% in CDCl₃
m-dinitrobenzene

    Parameter     ppm  Hz

      D(A)         9.073
      D(B)         8.573
      D(C)         7.805
       J(A,B)          2.18
       J(A,B')         2.18
       J(A,C)          0.37
       J(B,B')         0.00
       J(B,C)          8.22
       J(B',C)         8.22
     
     BATTS,B.D. & PALLOS,G. ORG.MAGN.RESON. 13, 349 (1980)

     Hz     ppm     Int.

   2724.07   9.080    403
   2721.92   9.073    797
   2719.77   9.066    425
   2577.17   8.591    936
   2574.99   8.583    901
   2568.94   8.563   1000
   2566.78   8.556    983
   2349.58   7.832    418
   2341.37   7.805    742
   2333.15   7.777    363

¹H NMR	399.65 MHz
C₆ H₄ N₂ O₄	0.036 g : 0.5 ml CDCl₃
m-dinitrobenzene

    Assign.     Shift(ppm)

      A             9.083
      B             8.615
      C             7.871

     Hz     ppm     Int.

   3632.57   9.090    345
   3630.37   9.084    641
   3628.17   9.079    360
   3448.36   8.629    966
   3446.17   8.623    930
   3442.50   8.614     58
   3440.19   8.609   1000
   3437.99   8.603    981
   3153.93   7.892    370
   3150.76   7.884     21
   3145.75   7.872    658
   3140.38   7.858     22
   3137.57   7.851    353

in CDCl3

CCl4 solution

KBr disc

nujol mull

4880 A,100M,powder

ANION RADICAL, ELECTROLYTIC REDUCTION IN DME

ANION RADICAL, ELECTROLYTIC REDUCTION IN CH3CN

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