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Back ChemicalBook Home>CAS DataBase List>446-17-3More Spectrum> 2,4,5-Trifluorobenzoic acid(446-17-3) IR2

2,4,5-Trifluorobenzoic acid(446-17-3) IR2

Molecular FormulaC7H3F3O2

Molecular Weight176.09

InChIInChI=1S/C7H3F3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)

InChIKey AKAMNXFLKYKFOJ-UHFFFAOYSA-N

SmilesC(O)(=O)C1=CC(F)=C(F)C=C1F


  • Mass

    MS-IW-8159          
    2,4,5-trifluorobenzoic acid
    C7H3F3O2            (Mass of molecular ion:    176)
    

       Source Temperature: 220 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          31.0       3.0
          37.0       1.0
          45.0       2.9
          50.0       1.2
          56.0       1.4
          57.0       1.3
          61.0       3.5
          62.0       4.2
          63.0       2.8
          68.0       1.8
          74.0       1.9
          75.0       3.3
          79.0       1.1
          79.5       2.6
          80.0       3.4
          81.0      25.5
          82.0       1.8
          92.0       1.3
          99.0       2.6
         100.0       2.1
         101.0       1.8
         111.0       1.1
         112.0       5.7
         128.0       1.6
         130.0       2.6
         131.0      45.8
         132.0       6.8
         148.0       1.2
         156.0       1.4
         157.0       1.5
         159.0     100.0
         160.0       7.8
         176.0      71.6
         177.0       5.6
    

400 MHz in CDCl3


  • 1H NMR 399.65 MHz
    C7 H3 F3 O2 0.042 g : 0.5 ml CDCl3
    2,4,5-trifluorobenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.9 B 7.886 C 7.061

         Hz     ppm     Int.
    

       4770.75  11.938     99
       3163.83   7.917    491
       3163.47   7.916    471
       3157.24   7.901    537
       3155.04   7.895    567
       3154.68   7.894    556
       3153.76   7.892    590
       3148.45   7.879    575
       3147.17   7.875    614
       3144.97   7.870    524
       3140.76   7.859     54
       3138.37   7.853    508
       2837.43   7.100     31
       2834.68   7.093    492
       2834.32   7.093    488
       2831.02   7.084     59
       2828.46   7.078    543
       2828.09   7.077    518
       2824.79   7.069    989
       2824.43   7.068    957
       2821.13   7.060    107
       2818.57   7.053   1000
       2814.72   7.043    519
       2811.24   7.035     61
       2808.86   7.029    494
    

in CDCl3



KBr disc



nujol mull





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