4-Trifluoromethylphenol(402-45-9) MS

Product Name4-Trifluoromethylphenol

CAS 402-45-9

Molecular FormulaC7H5F3O

Molecular Weight162.11

InChIInChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H

InChIKey BAYGVMXZJBFEMB-UHFFFAOYSA-N

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

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Mass

MS-NW-8820          
p-(trifluoromethyl)phenol
C7H5F3O             (Mass of molecular ion:    162)

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

      38.0       2.5
      39.0       6.5
      50.0       2.2
      51.0       1.6
      53.0       2.3
      56.0       1.0
      57.0       4.3
      62.0       2.1
      63.0       6.4
      64.0       2.0
      65.0       4.5
      69.0       1.7
      71.5       1.0
      74.0       1.0
      75.0       3.0
      81.0       2.2
      83.0       5.2
      84.0       2.8
      88.0       2.7
      89.0       1.1
      95.0       4.0
     112.0      27.7
     113.0       6.9
     114.0       7.7
     115.0       2.1
     132.0       1.4
     133.0       5.0
     141.0       1.0
     142.0       1.0
     143.0      48.0
     144.0       3.8
     145.0       3.2
     161.0       8.8
     162.0     100.0
     163.0       7.8

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₅ F₃ O	0.043 g : 0.5 ml DMSO-d₆
p-(trifluoromethyl)phenol

    Assign.     Shift(ppm)

      A            10.29
      B             7.529
      C             6.952

     Hz     ppm     Int.

    927.76  10.360     31
    922.05  10.296   1000
    918.82  10.260     34
    685.69   7.657     27
    685.25   7.652     28
    679.69   7.590    391
    679.10   7.583    420
    675.29   7.541     91
    675.00   7.537     89
    670.75   7.490    563
    667.46   7.453     97
    628.78   7.021    141
    626.73   6.998    529
    626.07   6.991    559
    623.88   6.967    188
    621.75   6.943     85
    619.92   6.922    191
    617.80   6.899    438
    614.36   6.860     67

in DMSO-d6