3,5-Bis(trifluoromethyl)phenol(349-58-6) MS

Product Name3,5-Bis(trifluoromethyl)phenol

CAS 349-58-6

Molecular FormulaC8H4F6O

Molecular Weight230.11

InChIInChI=1S/C8H4F6O/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H

InChIKey ODSXJQYJADZFJX-UHFFFAOYSA-N

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

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Mass

MS-NW-9539          
3,5-bis(trifluoromethyl)phenol
C8H4F6O             (Mass of molecular ion:    230)

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

      18.0       3.2
      28.0       1.0
      38.0       1.2
      39.0       1.2
      43.0       1.9
      53.0       1.1
      57.0       2.0
      62.0       2.0
      63.0       5.5
      69.0       4.8
      75.0       3.6
      81.0       1.8
      83.0       2.9
      87.0       1.2
      88.0       1.4
     101.0       1.2
     112.0       1.3
     113.0       5.6
     114.0       1.9
     132.0      12.2
     133.0       3.6
     141.0       1.2
     143.0       2.0
     151.0       1.0
     161.0      21.9
     162.0       2.2
     163.0       9.8
     180.0      16.3
     181.0       6.0
     182.0      11.5
     183.0       1.4
     193.0       1.2
     201.0       1.8
     209.0       2.7
     210.0       1.3
     211.0      40.4
     212.0       3.6
     213.0       4.7
     229.0       4.2
     230.0     100.0
     231.0       8.8

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₄ F₆ O	0.05 ml : 0.5 ml CDCl₃
3,5-bis(trifluoromethyl)phenol

    Assign.     Shift(ppm)

      A             7.449
      B             7.270
      C             6.49

     Hz     ppm     Int.

   2977.66   7.451    427
   2977.05   7.450    465
   2919.92   7.307     27
   2917.24   7.300     21
   2905.76   7.271   1000
   2905.40   7.270    998
   2896.24   7.247     24
   2895.51   7.246     24
   2892.94   7.239     28
   2592.53   6.488    181

in CDCl3