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22071-15-4

酮基布洛芬(22071-15-4)红外图谱(IR1)

产品名称:酮基布洛芬

CAS:22071-15-4

分子式:C16H14O3

分子量: 254.29

InChI:InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)

InChIKey: DKYWVDODHFEZIM-UHFFFAOYSA-N

Smiles:C(C1C=CC=CC=1)(C1C=CC=C(C(C)C(=O)O)C=1)=O

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    Mass

    MS-IW-9316          
    2-(m-benzoylphenyl)propionic acid
    C16H14O3            (Mass of molecular ion:    254)
    

       Source Temperature: 140 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          18.0       4.2
          27.0       1.6
          28.0       2.3
          39.0       2.2
          43.0       2.6
          50.0       3.1
          51.0      11.9
          52.0       1.6
          53.0       1.0
          63.0       2.1
          65.0       1.0
          74.0       1.1
          75.0       1.6
          76.0       3.6
          77.0      59.2
          78.0       6.8
          79.0       1.3
          89.0       1.4
          91.0       1.4
          93.0       1.1
         102.0       2.1
         103.0      14.5
         104.0       6.1
         104.5       1.0
         105.0     100.0
         106.0       7.9
         131.0      15.9
         132.0       2.6
         133.0       1.2
         149.0       2.9
         152.0       1.5
         165.0       2.7
         166.0       1.2
         177.0      48.3
         178.0       7.0
         179.0       2.0
         180.0       1.1
         181.0      14.2
         182.0       2.2
         194.0       2.8
         207.0       1.8
         208.0       3.9
         209.0      41.7
         210.0      12.6
         211.0       1.6
         236.0      10.8
         237.0       2.0
         254.0      44.9
         255.0       8.3
         256.0       1.0
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C16 H14 O3 0.040 g : 0.5 ml CDCl3
    2-(m-benzoylphenyl)propionic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.79 B 7.78 C 7.686 D 7.58 E 7.57 F 7.46 G 7.44 J 3.823 K 1.550

         Hz     ppm     Int.
    

       3120.42   7.808     84
       3118.59   7.804    376
       3117.31   7.801    471
       3116.03   7.797    241
       3114.38   7.793    253
       3112.55   7.789    478
       3110.53   7.784    647
       3108.89   7.780    473
       3077.20   7.700    145
       3075.92   7.697    209
       3074.45   7.693    148
       3069.50   7.681    169
       3068.22   7.678    235
       3066.76   7.674    167
       3037.82   7.602     65
       3036.53   7.598    123
       3035.25   7.595     76
       3031.22   7.585     99
       3029.02   7.580    336
       3027.19   7.575    248
       3025.73   7.571    136
       3022.98   7.565    146
       3021.70   7.561    267
       3020.60   7.559    251
       3019.32   7.555    223
       3018.03   7.552    150
       2992.57   7.488     91
       2990.93   7.484    355
       2989.46   7.481    168
       2983.23   7.465    543
       2981.95   7.462    403
       2977.37   7.450    118
       2975.72   7.446    268
       2974.26   7.443    444
       2966.56   7.423    159
       1538.96   3.851     59
       1531.82   3.833    191
       1524.68   3.816    194
       1517.53   3.798     60
        623.32   1.560   1000
        616.17   1.542    981
    

in CDCl3

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KBr disc

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nujol mull

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