Di-2-pyridylglyoxal(492-73-9) ¹H NMR

Product NameDi-2-pyridylglyoxal

CAS 492-73-9

Molecular FormulaC12H8N2O2

Molecular Weight212.2

InChIInChI=1S/C12H8N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8H

InChIKey PIINXYKJQGMIOZ-UHFFFAOYSA-N

SmilesC(C1=NC=CC=C1)(=O)C(C1=NC=CC=C1)=O

Request For Quotation

Mass

MS-NW-6743          
di-2-pyridyl diketone
C12H8N2O2           (Mass of molecular ion:    212)

   Source Temperature: 150 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      18.0       2.0
      26.0       3.7
      27.0      12.0
      28.0       5.2
      37.0       1.7
      38.0       2.5
      39.0       4.9
      44.0       1.1
      49.0       2.6
      50.0      13.5
      51.0      46.3
      52.0      18.3
      53.0       2.1
      63.0       1.3
      75.0       2.4
      76.0       4.3
      77.0       3.4
      78.0     100.0
      79.0      10.4
     102.0       1.1
     103.0       1.5
     104.0       1.3
     106.0      10.3
     128.0       5.4
     129.0       9.4
     130.0       5.7
     155.0      17.0
     156.0      46.8
     157.0       5.6
     183.0       1.2
     184.0       4.0
     212.0      14.5
     213.0       2.3

parameter in DMSO-d6

90 MHz in CDCl3

¹H NMR	300 MHz
C₁₂ H₈ N₂ O₂	30 % in DMSO
di-2-pyridyl diketone

    Parameter     ppm  Hz

      D(A)         8.84
      D(B)         7.89
      D(C)         8.30
      D(D)         8.40
       J(A,B)          4.9
       J(A,C)          1.8
       J(A,D)          1.3
       J(B,C)          7.9
       J(B,D)          1.6
       J(C,D)          8.0
     
     BRUEGEL,W. Z.ELEKTROCHEM.BER.BUNSENGES.PHYS.CHEM.
     66, 159 (1962)

     Hz     ppm     Int.

   2656.00   8.853    494
   2654.48   8.848    743
   2652.95   8.843    549
   2651.11   8.837    549
   2649.59   8.832    763
   2648.07   8.827    527
   2526.01   8.420    368
   2524.51   8.415    590
   2523.06   8.410    396
   2518.01   8.393    649
   2516.54   8.388   1000
   2515.06   8.384    630
   2498.39   8.328    541
   2496.60   8.322    534
   2490.52   8.302    848
   2488.75   8.296    834
   2482.59   8.275    370
   2480.81   8.269    360
   2374.04   7.913    489
   2372.35   7.908    489
   2369.14   7.897    496
   2367.44   7.891    534
   2366.28   7.888    507
   2364.56   7.882    446
   2361.35   7.871    427
   2359.67   7.866    411

¹H NMR	89.56 MHz
C₁₂ H₈ N₂ O₂	0.042 g : 0.5 ml CDCl₃
di-2-pyridyl diketone

    Assign.     Shift(ppm)

      A             8.567
      B             8.184
      C             7.918
      D             7.479

     Hz     ppm     Int.

    771.06   8.610    448
    770.13   8.600    577
    769.38   8.591    562
    768.44   8.581    552
    766.38   8.558    515
    765.38   8.547    632
    764.69   8.539    601
    763.69   8.528    586
    739.25   8.255    411
    738.25   8.244    535
    737.81   8.239    540
    736.81   8.228    451
    731.44   8.168    812
    730.44   8.156   1000
    730.00   8.151    961
    729.06   8.141    782
    716.94   8.006    651
    715.25   7.987    650
    709.44   7.922    974
    707.75   7.903    893
    701.69   7.835    524
    699.94   7.816    499
    675.81   7.546    722
    674.38   7.530    730
    671.06   7.493    644
    669.63   7.477    651
    668.31   7.463    511
    666.88   7.447    474
    663.56   7.410    461
    662.13   7.394    442

in CDCl3