2,2,2-TRIFLUOROETHYL P-TOLUENESULFONATE(433-06-7) ¹³C NMR

Product Name2,2,2-TRIFLUOROETHYL P-TOLUENESULFONATE

CAS 433-06-7

Molecular FormulaC9H9F3O3S

Molecular Weight254.23

InChIInChI=1S/C9H9F3O3S/c1-7-2-4-8(5-3-7)16(13,14)15-6-9(10,11)12/h2-5H,6H2,1H3

InChIKey IGKCQDUYZULGBM-UHFFFAOYSA-N

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

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Mass

MS-IW-0763          
2,2,2-trifluoroethyl p-toluenesulfonate
C9H9F3O3S           (Mass of molecular ion:    254)

   Source Temperature: 180 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      28.0       1.7
      39.0       5.2
      41.0       1.6
      50.0       1.4
      51.0       2.4
      62.0       1.0
      63.0       3.8
      64.0       1.3
      65.0      15.8
      77.0       2.1
      79.0       1.4
      83.0       2.0
      89.0       4.2
      90.0       2.2
      91.0     100.0
      92.0       8.1
     107.0       3.3
     139.0       1.2
     155.0      70.2
     156.0       6.0
     157.0       3.6
     254.0      28.6
     255.0       3.2
     256.0       1.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₉ F₃ O₃ S	0.038 g : 0.5 ml CDCl₃
2,2,2-trifluoroethyl p-toluenesulfonate

    Assign.     Shift(ppm)

      A             7.817
      B             7.394
      C             4.348
      D             2.471

     Hz     ppm     Int.

   3130.37   7.833     51
   3128.54   7.829    318
   3126.71   7.824    113
   3121.95   7.812    118
   3120.00   7.807    362
   3118.16   7.803     59
   2958.74   7.404    247
   2958.13   7.402    267
   2950.20   7.382    251
   1750.00   4.379    155
   1742.07   4.359    466
   1734.13   4.340    477
   1726.20   4.320    167
    987.79   2.472   1000

in CDCl3