2,3,4,5-Tetrafluorobenzoic acid(1201-31-6) IR1

Product Name2,3,4,5-Tetrafluorobenzoic acid

CAS 1201-31-6

Molecular FormulaC7H2F4O2

Molecular Weight194.08

InChIInChI=1S/C7H2F4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)

InChIKey SFKRXQKJTIYUAG-UHFFFAOYSA-N

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

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2,3,4,5-Tetrafluorobenzoic acid(1201-31-6) IR1
Mass

MS-IW-4205          
2,3,4,5-tetrafluorobenzoic acid
C7H2F4O2            (Mass of molecular ion:    194)

   Source Temperature: 240 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      28.0       1.7
      31.0       3.6
      44.0       2.5
      45.0       5.2
      61.0       2.0
      68.0       1.3
      75.0       4.6
      79.0       2.5
      80.0       5.7
      81.0       6.0
      88.5       2.9
      93.0       1.9
      98.0       1.7
      99.0      27.8
     100.0       2.7
     117.0       1.1
     118.0       1.8
     119.0       3.1
     130.0       7.1
     131.0       1.1
     146.0       1.3
     148.0       2.0
     149.0      45.8
     150.0       9.5
     166.0       1.2
     174.0       3.6
     175.0       1.3
     176.0       1.0
     177.0     100.0
     178.0       7.7
     194.0      92.0
     195.0       7.5

400 MHz in CDCl3

2,3,4,5-Tetrafluorobenzoic acid(1201-31-6) IR1

¹H NMR	399.65 MHz
C₇ H₂ F₄ O₂	0.039 g : 0.5 ml CDCl₃
2,3,4,5-tetrafluorobenzoic acid

    Assign.     Shift(ppm)

      A            11.8
      B             7.705

     Hz     ppm     Int.

   4709.39  11.784    248
   3093.87   7.742    513
   3091.48   7.736    570
   3088.00   7.727    558
   3085.62   7.721    977
   3083.79   7.717    863
   3083.42   7.716    875
   3081.41   7.711    708
   3079.76   7.707    670
   3077.38   7.701    881
   3075.55   7.696   1000
   3073.17   7.690    638
   3069.69   7.681    547
   3067.12   7.675    547
   3061.99   7.662     38

in CDCl3