872-85-5

4-吡啶甲醛(872-85-5)ESR圖譜

產(chǎn)品名稱: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

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

¹H NMR	300 MHz
C₆ H₅ N O	30 % in DMSO
isonicotinaldehyde

    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

¹H NMR	89.56 MHz
C₆ H₅ N O	0.04 ml : 0.5 ml CDCl₃
isonicotinaldehyde

    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