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555-16-8

对硝基苯甲醛(555-16-8)核磁图(13CNMR)

产品名称:对硝基苯甲醛

CAS:555-16-8

分子式:C7H5NO3

分子量: 151.12

InChI:InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H

InChIKey: BXRFQSNOROATLV-UHFFFAOYSA-N

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

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    Mass

    MS-NW-1602          
    p-nitrobenzaldehyde
    C7H5NO3             (Mass of molecular ion:    151)
    

       Source Temperature: 260 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          18.0       2.5
          27.0       4.9
          28.0       2.4
          29.0       6.2
          30.0       9.3
          37.0       3.9
          38.0       5.0
          39.0       7.7
          49.0       2.0
          50.0      28.3
          51.0      63.4
          52.0       3.2
          53.0       1.4
          61.0       1.8
          62.0       2.5
          63.0       4.0
          64.0       3.0
          65.0      11.1
          73.0       2.2
          74.0      12.2
          75.0      12.1
          76.0      17.8
          77.0      68.1
          78.0       4.7
          92.0       8.3
          93.0       2.9
         103.0       1.5
         104.0      19.4
         105.0      27.2
         106.0       2.2
         120.0       5.9
         121.0       1.3
         135.0       1.9
         150.0      86.9
         151.0     100.0
         152.0       8.3
    

parameter in acetone

90 MHz in CDCl3

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    1H NMR 300 MHz
    C7 H5 N O3 7 mol% in acetone
    p-nitrobenzaldehyde
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 8.44 D(B) 8.22 D(C) 10.23 J(A,A') 2.4 J(A,B) 8.5 J(A,B') 0.5 J(A,C) 0.4 J(A',B) 0.5 J(A',B') 8.5 J(A',C) 0.4 J(B,B') 1.8 J(B,C) 0.0 J(B',C) 0.0 DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)

         Hz     ppm     Int.
    

       3068.99  10.230   1000
       2538.75   8.462     89
       2536.69   8.456    610
       2534.86   8.450    226
       2529.80   8.433    261
       2527.89   8.426    802
       2525.89   8.420    127
       2472.27   8.241    148
       2470.21   8.234    976
       2468.12   8.227    313
       2463.28   8.211    272
       2461.26   8.204    730
       2459.16   8.197    103
    

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    1H NMR 89.56 MHz
    C7 H5 N O3 0.044 g : 0.5 ml CDCl3
    p-nitrobenzaldehyde
    ChemicalStructure
        Assign.     Shift(ppm)
    A 10.181 B 8.399 C 8.106

         Hz     ppm     Int.
    

        911.81  10.181    901
        760.13   8.488     38
        759.69   8.483     44
        758.19   8.466    311
        757.75   8.461    391
        756.06   8.442    143
        755.75   8.439    137
        751.38   8.390    146
        751.00   8.386    168
        749.13   8.365    663
        747.38   8.346    136
        747.06   8.342    133
        745.88   8.329     31
        731.19   8.165    169
        729.38   8.145   1000
        727.19   8.120    295
        722.50   8.068    202
        721.25   8.054    197
        720.44   8.045    610
        718.50   8.023     84
    

in CDCl3

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KBr disc

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nujol mull

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REACTION WITH TERT-BUTYL-MGCL

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