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779-89-5

3-三氟甲基肉桂酸(779-89-5)Raman光谱

分子式:C10H7F3O2

分子量: 216.16

InChI:InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)

InChIKey: KSBWHDDGWSYETA-UHFFFAOYSA-N

Smiles:C(O)(=O)C=CC1=CC=CC(C(F)(F)F)=C1

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    Mass

    MS-IW-7215          
    3-(trifluoromethyl)cinnamic acid
    C10H7F3O2           (Mass of molecular ion:    216)
    

       Source Temperature: 150 °C
       Sample Temperature: 130 °C
       Direct, 75 eV
    

          18.0       1.6
          39.0       1.3
          45.0       1.6
          50.0       3.5
          51.0       4.3
          57.0       1.0
          62.0       1.1
          63.0       2.1
          69.0       2.6
          70.0       1.5
          71.0       1.6
          74.0       2.6
          74.5       1.1
          75.0       6.4
          76.0       4.0
          77.0       1.4
          85.0       1.1
          90.0       1.4
          91.0       4.3
          95.0       3.1
          99.0       2.1
          99.5       1.0
         101.0       3.4
         102.0       7.5
         103.0       2.4
         109.0       1.3
         119.0       5.1
         120.0       3.1
         125.0       2.2
         127.0       2.1
         140.0       2.0
         145.0       5.6
         146.0       1.5
         147.0      11.7
         148.0       1.2
         151.0      30.6
         152.0       3.4
         159.0       6.7
         167.0       1.8
         168.0       3.8
         169.0       5.5
         170.0      12.9
         171.0      29.5
         172.0       3.2
         173.0       2.1
         175.0       3.1
         187.0       1.4
         188.0       4.5
         195.0       1.6
         197.0       9.0
         198.0       8.5
         199.0      32.4
         200.0       3.5
         215.0      71.6
         216.0     100.0
         217.0      11.1
         218.0       1.0
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C10 H7 F3 O2 0.042 g : 0.5 ml DMSO-d6
    3-(trifluoromethyl)cinnamic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.6 B 8.086 C 8.040 D 7.764 E 7.717 G 7.668 J 6.740

         Hz     ppm     Int.
    

       5033.78  12.596     30
       3231.79   8.087    659
       3223.91   8.067     22
       3217.14   8.050    370
       3209.44   8.031    403
       3107.79   7.777    309
       3099.91   7.757    450
       3092.58   7.739    697
       3076.65   7.699    758
       3071.34   7.686    343
       3063.64   7.666    510
       3059.25   7.655     43
       3055.77   7.647    212
       2701.71   6.761   1000
       2685.59   6.720    938
    

in DMSO-d6

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KBr disc

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nujol mull

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