2,4,5-三氟苯甲酸(446-17-3)質(zhì)譜(MS)

產(chǎn)品名稱:2,4,5-三氟苯甲酸

CAS:446-17-3

分子式:C7H3F3O2

分子量: 176.09

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

InChIKey: AKAMNXFLKYKFOJ-UHFFFAOYSA-N

Smiles:C(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

    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