92-82-0

吩嗪(92-82-0)Raman光譜

產(chǎn)品名稱:吩嗪

CAS:92-82-0

分子式:C12H8N2

分子量: 180.21

InChI:InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H

InChIKey: PCNDJXKNXGMECE-UHFFFAOYSA-N

Smiles:C1C2C(=NC3C(N=2)=CC=CC=3)C=CC=1

Mass

MS-NW-0113          
phenazine
C12H8N2             (Mass of molecular ion:    180)

   Source Temperature: 140 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      39.0       1.1
      50.0       5.6
      51.0       2.5
      52.0       1.9
      63.0       2.0
      74.0       1.2
      75.0       2.4
      76.0       4.5
      77.0       1.7
      90.0       5.1
     102.0       2.1
     103.0       1.9
     126.0       1.2
     127.0       1.4
     128.0       1.2
     129.0       1.5
     152.0       2.7
     153.0       4.1
     154.0       2.7
     179.0      19.2
     180.0     100.0
     181.0      13.7

90 MHz in CDCl3

parameter in cyclohexane

parameter in CDCl3

parameter in acetone-d6

400 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₂ H₈ N₂	0.015 g : 0.5 ml CDCl₃
phenazine

    Assign.     Shift(ppm)

      A             8.249
      B             7.834
     
     CALCULATED BY LAOCN PROGRAM.

     Hz     ppm     Int.

    748.31   8.356     51
    746.88   8.340     80
    744.44   8.313    645
    741.06   8.275    786
    738.13   8.242    481
    737.38   8.234    551
    734.19   8.198   1000
    731.56   8.169    205
    730.81   8.161    171
    709.75   7.925    136
    709.00   7.917    169
    706.19   7.886   1000
    704.31   7.865     64
    703.19   7.852    511
    702.50   7.844    514
    699.56   7.812    773
    697.38   7.787     44
    696.13   7.773    658
    693.69   7.746     91
    692.31   7.731     66

¹H NMR	300 MHz
C₁₂ H₈ N₂	0.05 M in cyclohexane
phenazine

    Parameter     ppm  Hz

      D(A)         8.158
      D(B)         7.636
       J(A,A')         0.38
       J(A,B)          8.92
       J(A,B')         1.43
       J(A',B)         1.43
       J(A',B')        8.92
       J(B,B')         6.35
     
     ANGERMAN,N.S. & DANYLUK,S.S. ORG.MAGN.RESON. 4, 895 (1972)

     Hz     ppm     Int.

   2455.91   8.186    104
   2455.28   8.184    119
   2452.71   8.176    879
   2449.27   8.164    767
   2445.80   8.153    744
   2442.36   8.141   1000
   2439.67   8.132    151
   2298.53   7.662    151
   2295.85   7.653   1000
   2292.41   7.641    741
   2288.94   7.630    768
   2285.50   7.618    877
   2282.92   7.610    119
   2282.29   7.608    104

¹H NMR	300 MHz
C₁₂ H₈ N₂	0.05 M in DMSO-d₆
phenazine

    Parameter     ppm  Hz

      D(A)         8.262
      D(B)         7.971
       J(A,A')         0.36
       J(A,B)          8.90
       J(A,B')         1.41
       J(A',B)         1.41
       J(A',B')        8.90
       J(B,B')         6.37
     
     ANGERMAN,N.S. & DANYLUK,S.S. ORG.MAGN.RESON. 4, 895 (1972)

     Hz     ppm     Int.

   2486.58   8.289    127
   2483.99   8.280    795
   2480.56   8.269    735
   2477.11   8.257    733
   2473.68   8.246   1000
   2470.83   8.236    196
   2399.07   7.997    196
   2396.23   7.987   1000
   2392.80   7.976    733
   2389.34   7.964    735
   2385.91   7.953    795
   2383.31   7.944    127

¹H NMR	300 MHz
C₁₂ H₈ N₂	0.05 M in acetone-d₆
phenazine

    Parameter     ppm  Hz

      D(A)         8.166
      D(B)         7.695
       J(A,A')         0.35
       J(A,B)          8.91
       J(A,B')         1.42
       J(A',B)         1.42
       J(A',B')        8.91
       J(B,B')         6.38
     
     ANGERMAN,N.S. & DANYLUK,S.S. ORG.MAGN.RESON. 4, 895 (1972)

     Hz     ppm     Int.

   2458.31   8.194    104
   2457.75   8.192    117
   2455.11   8.184    867
   2451.67   8.172    765
   2448.22   8.161    743
   2444.78   8.149   1000
   2442.02   8.140    156
   2316.29   7.721    156
   2313.52   7.712    998
   2310.09   7.700    743
   2306.63   7.689    765
   2303.19   7.677    865
   2300.56   7.669    117
   2299.99   7.667    105

¹H NMR	399.65 MHz
C₁₂ H₈ N₂	0.015 g : 0.5 ml CDCl₃
phenazine

    Assign.     Shift(ppm)

      A             8.256
      B             7.848

     Hz     ppm     Int.

   3308.59   8.279     66
   3307.37   8.276    103
   3304.81   8.270    921
   3301.39   8.261    658
   3299.68   8.257    101
   3297.97   8.253    555
   3294.56   8.244    959
   3291.99   8.238    149
   3290.77   8.235    116
   3285.64   8.222     25
   3145.39   7.871     93
   3144.29   7.868    121
   3141.60   7.861    951
   3139.77   7.857     98
   3138.18   7.853    569
   3134.89   7.845    685
   3131.47   7.836   1000
   3128.91   7.830    123
   3127.69   7.827     94
   3123.90   7.817     22

in CDCl3