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872-85-5

4-吡啶甲醛(872-85-5)核磁图(13CNMR)

产品名称:4-吡啶甲醛

CAS:872-85-5

分子式:C6H5NO

分子量: 107.11

InChI:InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H

InChIKey: BGUWFUQJCDRPTL-UHFFFAOYSA-N

Smiles:C1(C=O)=CC=NC=C1

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    Mass

    MS-NW-4713          
    isonicotinaldehyde
    C6H5NO              (Mass of molecular ion:    107)
    

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

          26.0       4.7
          27.0       2.0
          28.0       3.7
          29.0       5.2
          37.0       2.4
          38.0       2.7
          39.0       4.2
          49.0       3.6
          50.0      20.8
          51.0      49.6
          52.0      33.5
          53.0       4.4
          63.0       1.0
          75.0       1.5
          76.0       1.5
          77.0       1.0
          78.0      48.1
          79.0       7.4
          93.0       1.3
         106.0      33.9
         107.0     100.0
         108.0       7.0
    

parameter in DMSO-d6

90 MHz in CDCl3

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    1H NMR 300 MHz
    C6 H5 N O 30 % in DMSO
    isonicotinaldehyde
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 9.06 D(B) 7.96 J(A,A') 0.4 J(A,B) 5.2 J(A,B') 1.0 J(A',B) 1.0 J(A',B') 5.2 J(B,B') 1.6 D(C) 10.33 BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.) 66, 159 (1962)

         Hz     ppm     Int.
    

       3098.99  10.330   1000
       2721.11   9.070    648
       2719.50   9.065    395
       2716.55   9.055    396
       2714.96   9.050    675
       2391.07   7.970    677
       2389.48   7.965    396
       2386.51   7.955    391
       2384.91   7.950    648
    

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    1H NMR 89.56 MHz
    C6 H5 N O 0.04 ml : 0.5 ml CDCl3
    isonicotinaldehyde
    ChemicalStructure
        Assign.     Shift(ppm)
    A 10.11 B 8.899 C 7.724

         Hz     ppm     Int.
    

        905.20  10.108   1000
        800.17   8.935    588
        798.56   8.917    347
        795.85   8.887    369
        794.24   8.869    659
        694.70   7.757    996
        693.02   7.739    570
        690.38   7.709    504
        688.77   7.691    938
    

in CDCl3

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liquid film

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PHOTOLYSIS, IN 2-PROPANOL/ACETONE

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