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455-24-3

4-三氟甲基苯甲酸(455-24-3)红外图谱(IR2)

分子式:C8H5F3O2

分子量: 190.12

InChI:InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)

InChIKey: SWKPKONEIZGROQ-UHFFFAOYSA-N

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

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    Mass

    MS-NW-7153          
    p-(trifluoromethyl)benzoic acid
    C8H5F3O2            (Mass of molecular ion:    190)
    

       Source Temperature: 210 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          28.0       1.6
          31.0       1.0
          37.0       1.4
          38.0       1.8
          39.0       1.8
          45.0       3.3
          49.0       1.0
          50.0       9.0
          51.0       4.4
          57.0       2.1
          62.0       1.4
          63.0       2.9
          69.0       3.5
          73.0       1.2
          74.0       5.2
          75.0      10.7
          76.0       3.1
          77.0       2.4
          81.0       1.0
          94.0       1.3
          95.0      11.2
          96.0       4.3
          99.0       2.0
         112.0       1.0
         113.0       1.0
         119.0       1.4
         125.0       6.5
         126.0       3.8
         127.0       3.1
         143.0       3.7
         144.0       2.9
         145.0      68.8
         146.0       6.0
         161.0       1.2
         162.0       2.4
         171.0      11.6
         172.0       2.3
         173.0     100.0
         174.0       9.2
         190.0      67.8
         191.0       6.1
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C8 H5 F3 O2 0.039 g : 0.5 ml DMSO-d6
    p-(trifluoromethyl)benzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.173 B 7.886

         Hz     ppm     Int.
    

       3276.85   8.200     37
       3270.86   8.185    832
       3262.96   8.165    946
       3155.69   7.897   1000
       3147.57   7.876    884
    

in DMSO-d6

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KBr disc

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nujol mull

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