2,2,2-TRIFLUOROETHYL P-TOLUENESULFONATE(433-06-7) 1H NMR
Product Name2,2,2-TRIFLUOROETHYL P-TOLUENESULFONATE
CAS433-06-7
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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MassMS-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
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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
KBr disc
nujol mull
