91-02-1

2-苯甲酰基吡啶(91-02-1)红外图谱(IR1)

产品名称:2-苯甲酰基吡啶

CAS:91-02-1

分子式:C12H9NO

分子量: 183.21

InChI:InChI=1S/C12H9NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-9H

InChIKey: GCSHUYKULREZSJ-UHFFFAOYSA-N

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

Mass

MS-NW-0371          
2-benzoylpyridine
C12H9NO             (Mass of molecular ion:    183)

   Source Temperature: 120 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      27.0       3.5
      38.0       1.0
      39.0       2.2
      50.0       9.9
      51.0      35.4
      52.0       6.1
      63.0       1.5
      74.0       3.1
      75.0       2.9
      76.0       5.2
      76.5       1.2
      77.0      95.2
      77.5       1.0
      78.0      18.0
      79.0       1.5
      91.5       4.2
     102.0       1.0
     104.0       1.0
     105.0     100.0
     106.0       8.1
     126.0       1.2
     127.0       4.9
     128.0       2.9
     153.0       1.8
     154.0      28.1
     155.0      94.5
     156.0      11.5
     182.0      59.8
     183.0      71.1
     184.0       9.4

90 MHz in CDCl3

400 MHz in CDCl3

parameter in CDCl3

¹H NMR	89.56 MHz
C₁₂ H₉ N O	0.040 g : 0.5 ml CDCl₃
2-benzoylpyridine

    Assign.     Shift(ppm)

      A             8.708
      B             8.06
      C             8.03
      D             7.883
      E             7.54
      F          7.58 to 7.34
     
     CONFIRMED BY LAOCN PROGRAM.

     Hz     ppm     Int.

    783.81   8.752    140
    782.75   8.740    182
    782.19   8.734    181
    781.13   8.722    171
    779.06   8.699    165
    778.06   8.688    198
    777.38   8.680    193
    776.38   8.669    184
    727.81   8.127    387
    726.06   8.107    405
    725.00   8.096    162
    724.50   8.090    241
    723.31   8.077    215
    722.31   8.066    265
    720.81   8.049    326
    720.31   8.043    313
    718.06   8.018    536
    717.19   8.008    397
    716.19   7.997    373
    715.50   7.990    359
    714.50   7.978    318
    712.88   7.960    291
    711.19   7.941    279
    705.69   7.880    330
    703.94   7.860    312
    697.88   7.793    149
    696.13   7.773    147
    686.06   7.661     48
    681.19   7.606    127
    679.81   7.591    162
    677.06   7.560    174
    676.44   7.553    306
    674.63   7.533   1000
    672.81   7.513    539
    672.06   7.505    281
    671.38   7.497    204
    669.81   7.479    308
    669.13   7.472    238
    668.13   7.461    483
    667.44   7.453    492
    665.63   7.433    209
    664.56   7.421     70
    663.56   7.410     82
    662.56   7.398    175
    662.00   7.392    150
    660.88   7.380    169
    658.63   7.355     77

¹H NMR	399.65 MHz
C₁₂ H₉ N O	0.042 g : 0.5 ml CDCl₃
2-benzoylpyridine

    Assign.     Shift(ppm)

      A             8.723
      B             8.07
      C             8.037
      D             7.893
      E             7.588
      F             7.49
      G             7.48

     Hz     ppm     Int.

   3489.75   8.733    247
   3488.77   8.730    285
   3488.04   8.728    289
   3487.06   8.726    260
   3484.99   8.721    252
   3484.01   8.718    284
   3483.28   8.716    275
   3482.30   8.714    242
   3239.14   8.105     30
   3238.16   8.103     32
   3236.94   8.100     36
   3231.45   8.086    161
   3229.74   8.082    741
   3229.13   8.080    596
   3228.39   8.079    899
   3227.78   8.077    382
   3227.17   8.075    348
   3223.39   8.066    298
   3221.31   8.061   1000
   3219.97   8.057    894
   3217.41   8.051    317
   3216.43   8.049    429
   3215.21   8.046    307
   3209.59   8.032    386
   3208.62   8.029    530
   3207.40   8.026    371
   3162.60   7.914    374
   3160.89   7.910    366
   3158.45   7.904     30
   3157.47   7.901     34
   3154.91   7.895    541
   3153.20   7.890    553
   3147.22   7.875    306
   3145.39   7.871    305
   3042.48   7.613    133
   3041.14   7.610    245
   3039.79   7.607    144
   3038.57   7.604     35
   3037.35   7.601     39
   3035.77   7.597    175
   3033.69   7.591    477
   3031.74   7.586    197
   3030.15   7.583     42
   3027.71   7.576    263
   3026.37   7.573    456
   3024.90   7.569    234
   3009.03   7.530     36
   3008.54   7.528     38
   3007.93   7.527     36
   3006.96   7.524     37
   3000.85   7.509    197
   2999.63   7.506    564
   2999.15   7.505    684
   2997.68   7.501    344
   2995.73   7.496    400
   2994.38   7.493    418
   2992.55   7.488    531
   2991.33   7.485    987
   2989.62   7.481    529
   2988.04   7.477    358
   2986.82   7.474    350
   2985.72   7.471    233
   2984.01   7.467    485
   2983.28   7.465    582
   2982.06   7.462    344

¹H NMR	300 MHz
C₁₂ H₉ N O	20 wt% in CCl₄
2-benzoylpyridine

    Parameter     ppm  Hz

      D(A)         8.115
      D(B)         7.372
      D(C)         7.461
       J(A,A')         1.73
       J(A,B)          7.90
       J(A,B')         0.59
       J(A,C)          1.34
       J(A',B)         0.59
       J(A',B')        7.90
       J(A',C)         1.34
       J(B,B')         1.30
       J(B,C)          7.44
       J(B',C)         7.44
     
      D(D)         8.569
      D(E)         7.300
      D(F)         7.721
      D(G)         7.955
       J(D,E)          4.76
       J(D,F)          1.77
       J(D,G)          0.93
       J(E,F)          7.58
       J(E,G)          1.24
       J(F,G)          7.88
     
     CASTELLANO,S. & BOTHNER-BY,A.A. J.CHEM.PHYS. 41, 3863 (1964)

     Hz     ppm     Int.

   2574.44   8.581    307
   2573.52   8.578    347
   2572.69   8.576    352
   2571.77   8.573    325
   2569.68   8.566    325
   2568.75   8.563    359
   2567.94   8.560    358
   2567.02   8.557    321
   2441.36   8.138    103
   2439.45   8.131    637
   2438.13   8.127    785
   2436.68   8.122    386
   2433.19   8.111    254
   2431.13   8.104   1000
   2429.62   8.099    763
   2391.73   7.972    287
   2390.65   7.969    429
   2389.60   7.965    291
   2383.85   7.946    362
   2382.78   7.943    542
   2381.73   7.939    360
   2324.80   7.749    286
   2323.03   7.743    284
   2317.13   7.724    473
   2315.38   7.718    463
   2309.36   7.698    260
   2307.59   7.692    255
   2248.04   7.493     81
   2246.63   7.489    157
   2245.21   7.484     92
   2241.91   7.473    118
   2239.40   7.465    451
   2236.97   7.457    153
   2233.50   7.445    260
   2232.03   7.440    459
   2230.56   7.435    231
   2220.34   7.401    155
   2219.12   7.397    524
   2218.44   7.395    714
   2217.13   7.390    337
   2212.29   7.374    536
   2210.87   7.370    984
   2205.30   7.351    164
   2203.77   7.346    407
   2202.53   7.342    242
   2196.66   7.322    308
   2195.40   7.318    306
   2191.91   7.306    306
   2190.65   7.302    312
   2189.09   7.297    291
   2187.85   7.293    276
   2184.34   7.281    267
   2183.09   7.277    262

in CDCl3