50-32-8

苯并(a)芘(50-32-8)紅外圖譜(IR1)

產品名稱:苯并(a)芘

CAS:50-32-8

分子式:C20H12

分子量: 252.31

InChI:InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H

InChIKey: FMMWHPNWAFZXNH-UHFFFAOYSA-N

Smiles:C12=CC=CC=C1C=C1C3=C4C(=CC=C23)C=CC=C4C=C1

¹HNMR

IR1

Raman

Mass

MS-NW-0118          
benzo(a)pyrene
C20H12              (Mass of molecular ion:    252)

   Source Temperature: 180 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      18.0       1.0
      28.0       1.3
     112.0       3.0
     112.5       1.2
     113.0       5.0
     113.5       1.0
     124.0       3.1
     124.5       1.9
     125.0       7.8
     125.5       2.2
     126.0      12.4
     126.5       2.7
     224.0       2.6
     225.0       2.0
     226.0       1.9
     248.0       3.7
     249.0       2.8
     250.0      17.3
     251.0       6.7
     252.0     100.0
     253.0      21.6
     254.0       2.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₀ H₁₂	18.1 mg : 0.5 ml CDCl₃
benzo(a)pyrene

    Assign.     Shift(ppm)

      A             8.97
      B             8.956
      C             8.423
      D             8.241
      E             8.23
      F             8.173
      G             8.029
      J             7.93
      K             7.92
      L             7.855
      M             7.776
      N             7.736
     
     J(B,D)=9.1HZ. J(L,K)=9.0HZ. J(F,J)=7.8HZ. J(G,J)=7.6HZ.

     Hz     ppm     Int.

   3587.89   8.978    261
   3587.40   8.977    262
   3583.98   8.968    474
   3580.32   8.959    232
   3579.71   8.958    281
   3578.98   8.956    282
   3574.83   8.945    498
   3366.33   8.424    691
   3298.10   8.253    562
   3291.63   8.237    304
   3290.89   8.235    303
   3289.18   8.231    636
   3285.77   8.222     75
   3283.69   8.217    336
   3282.10   8.213    310
   3271.12   8.185    300
   3270.39   8.184    303
   3263.43   8.166    347
   3262.57   8.164    346
   3213.75   8.042    264
   3212.77   8.039    266
   3206.18   8.023    397
   3176.88   7.950    588
   3170.29   7.933    442
   3169.31   7.931    746
   3165.53   7.921     61
   3161.62   7.911   1000
   3158.20   7.903     67
   3142.46   7.864    733
   3133.42   7.841    397
   3117.31   7.801    139
   3115.84   7.797    160
   3110.60   7.784    304
   3109.13   7.780    359
   3107.42   7.776    166
   3102.42   7.763    340
   3100.71   7.759    296
   3098.27   7.753    334
   3096.80   7.749    379
   3091.43   7.736    193
   3090.21   7.733    372
   3088.99   7.730    328
   3083.50   7.716    177
   3082.15   7.713    150

KBr disc