4-(Trifluoromethoxy)benzoic acid(330-12-1) IR1

Product Name4-(Trifluoromethoxy)benzoic acid

CAS 330-12-1

Molecular FormulaC8H5F3O3

Molecular Weight206.12

InChIInChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)

InChIKey RATSANVPHHXDCT-UHFFFAOYSA-N

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

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Mass

MS-IW-4200          
p-(trifluoromethoxy)benzoic acid
C8H5F3O3            (Mass of molecular ion:    206)

   Source Temperature: 230 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      38.0       1.4
      39.0       1.7
      50.0       1.7
      53.0       1.2
      62.0       1.0
      63.0       4.1
      64.0       4.7
      65.0       4.0
      69.0       5.6
      74.0       1.0
      75.0       4.3
      76.0       1.0
      81.0       1.6
      92.0       4.1
      95.0      33.6
      96.0       2.4
     109.0       1.6
     121.0       5.4
     161.0      21.1
     162.0       1.7
     189.0     100.0
     190.0       8.8
     206.0      74.7
     207.0       6.7

400 MHz at 40C

¹H NMR	399.65 MHz
C₈ H₅ F₃ O₃	0.036 g : 0.5 ml CDCl₃ at 40C
p-(trifluoromethoxy)benzoic acid

    Assign.     Shift(ppm)

      A            11.5
      B             8.167
      D             7.299

     Hz     ppm     Int.

   3271.35   8.186    125
   3268.79   8.180    896
   3266.59   8.174    294
   3261.83   8.162    318
   3259.63   8.157   1000
   3257.07   8.150    124
   2924.62   7.318     74
   2922.06   7.312    430
   2921.14   7.310    474
   2920.04   7.307    313
   2914.00   7.292    313
   2913.08   7.290    466
   2912.16   7.287    405

in CDCl3