2,3,4,5,6-PENTAFLUOROPHENYLACETIC ACID(653-21-4) IR2

Product Name2,3,4,5,6-PENTAFLUOROPHENYLACETIC ACID

CAS 653-21-4

Molecular FormulaC8H3F5O2

Molecular Weight226.1

InChIInChI=1S/C8H3F5O2/c9-4-2(1-3(14)15)5(10)7(12)8(13)6(4)11/h1H2,(H,14,15)

InChIKey LGCODSNZJOVMHV-UHFFFAOYSA-N

SmilesC1(CC(O)=O)=C(F)C(F)=C(F)C(F)=C1F

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Mass

MS-NW-8817          
2,3,4,5,6-pentafluorophenylacetic acid
C8H3F5O2            (Mass of molecular ion:    226)

   Source Temperature: 270 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      29.0       1.1
      31.0       5.1
      45.0       9.7
      51.0       1.7
      62.0       1.0
      69.0       4.0
      75.0       3.1
      80.0       1.5
      81.0       4.0
      90.5       2.3
      93.0       4.5
      99.0       2.8
     111.0       1.6
     112.0       3.6
     117.0       2.0
     130.0       2.3
     131.0       4.2
     132.0       7.1
     137.0       1.0
     143.0       4.7
     150.0       2.3
     155.0       3.4
     161.0      13.0
     162.0      14.1
     163.0       8.7
     178.0       4.8
     179.0       1.5
     180.0       2.6
     181.0     100.0
     182.0      14.2
     198.0       2.8
     206.0       1.3
     208.0       1.1
     226.0      34.4
     227.0       3.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₃ F₅ O₂	0.048 g : 0.5 ml CDCl₃
2,3,4,5,6-pentafluorophenylacetic acid

    Assign.     Shift(ppm)

      A            11.07
      B             3.797

     Hz     ppm     Int.

    991.63  11.073    304
    346.88   3.874     35
    346.44   3.869     40
    345.48   3.858     53
    345.04   3.853     70
    341.89   3.818    580
    341.31   3.811    645
    340.36   3.801   1000
    339.77   3.794    975
    338.75   3.783    601
    338.16   3.776    523
    334.64   3.737     47
    333.69   3.726     36
    333.18   3.721     32

KBr disc