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99-65-0

1,3-二硝基苯(99-65-0)红外图谱(IR2)

产品名称:1,3-二硝基苯

CAS:99-65-0

分子式:C6H4N2O4

分子量: 168.11

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

InChIKey: WDCYWAQPCXBPJA-UHFFFAOYSA-N

Smiles:C1([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

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

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

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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, ELECTROLYTIC REDUCTION IN DME

ANION RADICAL, ELECTROLYTIC REDUCTION IN CH3CN

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