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619-72-7

对硝基苯甲腈(619-72-7)质谱(MS)

产品名称:对硝基苯甲腈

CAS:619-72-7

分子式:C7H4N2O2

分子量: 148.12

InChI:InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H

InChIKey: NKJIFDNZPGLLSH-UHFFFAOYSA-N

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

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    Mass

    MS-NW-4610          
    p-nitrobenzonitrile
    C7H4N2O2            (Mass of molecular ion:    148)
    

       Source Temperature: 270 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          27.0       3.5
          28.0       1.4
          30.0      31.3
          37.0       3.8
          38.0       3.4
          39.0       4.3
          49.0       2.2
          50.0      14.8
          51.0      20.3
          52.0       4.7
          61.0       1.4
          62.0       2.6
          63.0       5.0
          64.0       4.0
          73.0       1.6
          74.0       5.9
          75.0      30.1
          76.0      18.4
          77.0       1.3
          90.0      22.9
          91.0       1.9
          99.0       1.8
         100.0       1.4
         101.0       1.2
         102.0     100.0
         103.0       8.1
         118.0       8.3
         132.0       1.9
         148.0      44.4
         149.0       4.0
    

parameter in acetone

90 MHz in CDCl3

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    1H NMR 300 MHz
    C7 H4 N2 O2 5 mol% in acetone
    p-nitrobenzonitrile
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 8.15 D(B) 8.45 J(A,A') 2.7 J(A,B) 8.6 J(A,B') 0.4 J(A',B) 0.4 J(A',B') 8.6 J(B,B') 1.7 DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)

         Hz     ppm     Int.
    

       2542.04   8.473    109
       2539.72   8.466    827
       2537.69   8.459    301
       2532.76   8.443    335
       2530.69   8.436    999
       2528.41   8.428    144
       2451.59   8.172    144
       2449.32   8.164   1000
       2447.24   8.157    334
       2442.32   8.141    301
       2440.28   8.134    827
       2437.96   8.127    109
    

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    1H NMR 89.56 MHz
    C7 H4 N2 O2 0.048 g : 0.5 ml CDCl3
    p-nitrobenzonitrile
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.369 B 7.923

         Hz     ppm     Int.
    

        756.88   8.452     73
        754.81   8.428    617
        752.75   8.405    211
        750.25   8.378     25
        747.94   8.352    243
        745.81   8.328    901
        743.81   8.306    148
        715.19   7.986    141
        713.25   7.964   1000
        711.06   7.940    270
        709.00   7.917     27
        706.25   7.886    214
        704.19   7.863    633
        702.13   7.840     85
    

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,200 M,powder

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REACTION WITH TERT-BUTYL-MGCL

ANION RADICAL, ELECTROLYTIC REDUCTION IN DMF

ANION RADICAL(13C), ELECTRORED. IN DMF

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