4-(Trifluoromethyl)phenylacetic acid(32857-62-8) MS

Product Name4-(Trifluoromethyl)phenylacetic acid

CAS 32857-62-8

Molecular FormulaC9H7F3O2

Molecular Weight204.15

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

InChIKey HNORVZDAANCHAY-UHFFFAOYSA-N

SmilesC1(CC(O)=O)=CC=C(C(F)(F)F)C=C1

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Mass

MS-NW-8979          
p-(trifluoromethyl)phenylacetic acid
C9H7F3O2            (Mass of molecular ion:    204)

   Source Temperature: 260 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      39.0       2.5
      45.0       2.2
      50.0       1.1
      51.0       2.2
      57.0       1.3
      62.0       1.5
      63.0       4.8
      64.0       1.1
      65.0       1.3
      75.0       1.8
      77.0       1.2
      83.0       2.5
      87.0       1.0
      88.0       1.1
      89.0       5.1
      90.0       2.4
      91.0      38.5
      92.0       3.1
      99.0       1.3
     107.0       2.4
     108.0       1.4
     109.0      21.7
     110.0       1.7
     113.0       1.5
     114.0       1.4
     119.0       7.2
     120.0       1.0
     127.0       1.9
     138.0       1.7
     139.0       3.1
     140.0       5.2
     141.0       1.1
     143.0       1.1
     158.0       4.0
     159.0     100.0
     160.0      23.3
     161.0       1.8
     185.0       8.6
     186.0       2.1
     204.0      43.0
     205.0       4.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉H₇F₃O₂	0.039 g : 0.5 ml CDCl₃
p-(trifluoromethyl)phenylacetic acid

    Assign.     Shift(ppm)

     A          10.5
     B           7.587
     C           7.397
     D           3.708

     Hz     ppm     Int.

   4212.80  10.538     13
   3037.27   7.598    434
   3029.33   7.578    515
   2960.82   7.407    476
   2952.73   7.386    392
   1546.33   3.868      8
   1482.09   3.708   1000
   1416.48   3.544      7

in CDCl3