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3,5-双三氟甲基苯甲酸(725-89-3)核磁图(13CNMR)

分子式:C9H4F6O2

分子量: 258.12

InChI:InChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)

InChIKey: HVFQJWGYVXKLTE-UHFFFAOYSA-N

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


  • Mass

    MS-NW-7103          
    3,5-bis(trifluoromethyl)benzoic acid
    C9H4F6O2            (Mass of molecular ion:    258)
    

       Source Temperature: 260 °C
       Sample Temperature: 190 °C
       Reservoir, 75 eV
    

          18.0       1.4
          28.0       2.9
          31.0       1.4
          38.0       1.0
          44.0       1.3
          45.0       5.1
          50.0       3.1
          51.0       1.4
          57.0       1.4
          62.0       1.2
          63.0       1.3
          69.0       5.3
          73.0       1.0
          74.0       4.8
          75.0       9.8
          81.0       1.1
          87.0       1.1
          93.0       2.0
          94.0       2.1
          95.0       1.4
          97.0       1.5
          99.0       3.1
         111.0       1.6
         113.0       2.0
         114.0       1.1
         123.0       1.8
         125.0       4.6
         143.0       8.2
         144.0       8.3
         145.0       5.9
         161.0       1.1
         162.0       2.2
         163.0      14.2
         164.0       3.6
         193.0       4.2
         194.0       5.9
         195.0       4.3
         212.0       1.5
         213.0      51.4
         214.0       4.9
         230.0       1.4
         239.0      24.5
         240.0       3.5
         241.0     100.0
         242.0      10.1
         258.0      52.2
         259.0       5.6
    

400 MHz in DMSO-d6


  • 1H NMR 399.65 MHz
    C9 H4 F6 O2 0.040 g : 0.5 ml DMSO-d6
    3,5-bis(trifluoromethyl)benzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 14. B 8.443 C 8.376

         Hz     ppm     Int.
    

       3374.50   8.444   1000
       3374.07   8.443    996
       3347.57   8.377    436
    

in DMSO-d6

in CDCl3





KBr disc



nujol mull



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