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17408-14-9

邻三氟甲基苯乙酮(17408-14-9)红外图谱(IR2)

分子式:C9H7F3O

分子量: 188.15

InChI:InChI=1S/C9H7F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-5H,1H3

InChIKey: FYDUUODXZQITBF-UHFFFAOYSA-N

Smiles:C(=O)(C1=CC=CC=C1C(F)(F)F)C

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    Mass

    MS-NW-9222          
    trans-2-(trifluoromethyl)cinnamic acid
    C10H7F3O2           (Mass of molecular ion:    216)
    

       Source Temperature: 160 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          18.0       1.8
          39.0       1.8
          45.0       1.8
          50.0       4.2
          51.0       5.2
          57.0       1.2
          62.0       1.5
          63.0       2.9
          69.0       1.9
          70.0       1.1
          71.0       1.2
          74.0       3.5
          75.0       8.2
          75.5       3.2
          76.0       3.2
          77.0       2.1
          81.0       1.0
          91.0       6.7
          95.0       2.0
          98.0       1.0
          99.0       2.6
         101.0       5.8
         102.0       3.3
         103.0      12.6
         104.0       1.4
         119.0       2.0
         120.0       3.0
         125.0       2.8
         127.0       1.5
         131.0       1.2
         133.0       5.0
         140.0       2.9
         145.0       1.7
         147.0     100.0
         148.0      12.3
         149.0       3.6
         150.0       1.2
         151.0      56.3
         152.0       6.3
         155.0       1.9
         159.0       1.2
         167.0       1.4
         168.0       4.1
         169.0       6.1
         170.0       4.2
         171.0       5.0
         199.0       6.1
         215.0       4.4
         216.0      26.1
         217.0       2.9
    

400 MHz in CDCl3

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C9 H7 F3 O 0.05 ml : 0.5 ml CDCl3
    2'-(trifluoromethyl)acetophenone
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.695 B 7.601 C 7.550 D 7.478 E 2.569

         Hz     ppm     Int.
    

       3080.08   7.707    126
       3079.47   7.706    132
       3071.90   7.687    162
       3046.88   7.624     55
       3046.14   7.623     56
       3039.43   7.606    142
       3038.70   7.604    138
       3031.98   7.587    126
       3023.32   7.565    113
       3022.58   7.564    119
       3015.63   7.546    129
       3015.01   7.545    133
       3008.79   7.529     45
       3007.93   7.527     53
       3007.45   7.526     51
       2991.58   7.486    162
       2984.62   7.469    116
       2984.01   7.467    125
       1026.86   2.570   1000
       1026.49   2.569   1000
    

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    1H NMR 399.65 MHz
    C10 H7 F3 O2 0.047 g : 0.5 ml DMSO-d6
    trans-2-(trifluoromethyl)cinnamic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.8 B 8.054 C 7.875 D 7.814 E 7.752 F 7.648 G 6.664

         Hz     ppm     Int.
    

       5118.65  12.808    110
       3223.14   8.065    608
       3215.33   8.046    687
       3156.74   7.899    395
       3154.54   7.894    416
       3148.19   7.878     45
       3141.11   7.860    432
       3138.92   7.855    442
       3133.06   7.840     70
       3127.44   7.826    623
       3119.63   7.806    764
       3112.30   7.788     40
       3110.60   7.784     47
       3105.96   7.772    309
       3102.29   7.763     76
       3098.39   7.753    634
       3091.06   7.735    372
       3062.99   7.665    446
       3055.18   7.645    630
       3047.61   7.626    260
       2670.90   6.684   1000
       2665.28   6.670     31
       2663.09   6.664     31
       2662.35   6.662     32
       2655.27   6.644    924
    

in DMSO-d6

in CDCl3

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KBr disc

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liquid film

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nujol mull

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4880 A,200 M,powder

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