2-(Trifluoromethyl)phenylacetic acid(3038-48-0) IR1

Product Name2-(Trifluoromethyl)phenylacetic acid

CAS 3038-48-0

Molecular FormulaC9H7F3O2

Molecular Weight204.15

InChIInChI=1S/C9H7F3O2/c10-9(11,12)7-4-2-1-3-6(7)5-8(13)14/h1-4H,5H2,(H,13,14)

InChIKey TYOCDHCKTWANIR-UHFFFAOYSA-N

SmilesC1(CC(O)=O)=CC=CC=C1C(F)(F)F

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Mass

MS-IW-0792          
o-(trifluoromethyl)phenylacetic acid
C9H7F3O2            (Mass of molecular ion:    204)

   Source Temperature: 110 °C
   Sample Temperature:  80 °C
   Direct, 75 eV

      18.0       2.1
      28.0       1.3
      39.0       3.0
      45.0       2.1
      50.0       1.6
      51.0       2.5
      57.0       1.5
      62.0       1.9
      63.0       4.9
      65.0       1.4
      69.0       1.4
      75.0       2.0
      77.0       1.3
      79.0       3.0
      83.0       3.3
      87.0       1.0
      88.0       1.4
      89.0       4.9
      90.0       2.0
      91.0      39.1
      92.0       3.4
      99.0       2.1
     101.0       1.0
     107.0       3.1
     108.0       1.9
     109.0      28.7
     110.0       2.3
     113.0       1.2
     114.0       2.5
     119.0       8.3
     120.0       1.7
     127.0       2.6
     137.0      11.2
     138.0       2.8
     139.0       5.0
     140.0      53.0
     141.0       4.8
     142.0       1.1
     157.0       1.1
     158.0       2.6
     159.0     100.0
     160.0      15.2
     187.0       1.0
     204.0      89.8
     205.0       9.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₇ F₃ O₂	0.035 g : 0.5 ml CDCl₃
o-(trifluoromethyl)phenylacetic acid

    Assign.     Shift(ppm)

      A            10.
      B             7.660
      C             7.515
      D             7.40
      E             7.375
      F             3.862

     Hz     ppm     Int.

   3065.95   7.672    290
   3058.17   7.653    324
   3012.54   7.538    118
   3011.93   7.537    116
   3005.07   7.520    299
   2997.44   7.501    209
   2963.10   7.415    194
   2955.47   7.396    307
   2950.74   7.384    370
   2948.00   7.377    163
   2943.12   7.365    278
   1544.19   3.864   1000
   1543.12   3.862    984

in CDCl3