P-TOLUENESULFONYL FLUORIDE(455-16-3) IR1
Product NameP-TOLUENESULFONYL FLUORIDE
CAS455-16-3
Molecular FormulaC7H7FO2S
Molecular Weight174.19
InChIInChI=1S/C7H7FO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3
InChIKey IZZYABADQVQHLC-UHFFFAOYSA-N
SmilesC1(S(F)(=O)=O)=CC=C(C)C=C1
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MassMS-NW-6714 p-toluenesulfonyl fluoride C7H7FO2S (Mass of molecular ion: 174)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 2.0 28.0 1.3 38.0 2.5 39.0 14.6 40.0 1.2 41.0 3.3 50.0 5.3 51.0 7.0 52.0 2.2 53.0 1.5 61.0 1.6 62.0 4.3 63.0 11.2 64.0 3.1 65.0 25.1 66.0 1.5 67.0 1.0 74.0 1.4 75.0 1.3 77.0 9.2 78.0 3.5 79.0 7.6 86.0 1.1 89.0 10.3 90.0 8.1 91.0 100.0 92.0 7.9 106.0 1.7 107.0 8.0 109.0 2.6 173.0 1.1 174.0 57.1 175.0 5.0 176.0 3.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H7 F O2 S 0.048 g : 0.5 ml CDCl3 p-toluenesulfonyl fluoride 
Assign. Shift(ppm)
A 7.879 B 7.422 C 2.487
Hz ppm Int.712.50 7.956 36 710.63 7.935 305 708.94 7.916 114 704.06 7.862 115 702.19 7.841 466 700.63 7.824 81 670.81 7.491 36 669.00 7.470 222 668.06 7.460 315 667.38 7.452 290 662.25 7.395 53 660.31 7.373 201 659.63 7.366 214 658.69 7.355 150 223.06 2.491 990 222.69 2.487 1000
in CDCl3
KBr disc
nujol mull
