Phenylmethylsulfonyl fluoride(329-98-6) IR1
Product NamePhenylmethylsulfonyl fluoride
CAS329-98-6
Molecular FormulaC7H7FO2S
Molecular Weight174.19
InChIInChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey YBYRMVIVWMBXKQ-UHFFFAOYSA-N
SmilesC1(CS(F)(=O)=O)=CC=CC=C1
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MassMS-NW-1987 alpha-toluenesulfonyl fluoride C7H7FO2S (Mass of molecular ion: 174)
Source Temperature: 240 °C Sample Temperature: 180 °C Reservoir, 75 eV
38.0 1.2 39.0 6.6 41.0 1.7 45.5 1.1 50.0 1.7 51.0 3.3 52.0 1.0 62.0 1.4 63.0 4.1 64.0 1.3 65.0 13.2 89.0 3.1 90.0 1.7 91.0 100.0 92.0 7.9 174.0 15.0 175.0 1.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H7 F O2 S 0.045 g : 0.5 ml CDCl3 alpha-toluenesulfonyl fluoride 
Assign. Shift(ppm)
A 7.42 B 4.564 J(B,F-19)=3.2HZ.
Hz ppm Int.664.50 7.420 1000 410.44 4.583 241 407.19 4.547 239
in CDCl3
KBr disc
