Benzyl mercaptan(100-53-8) 1H NMR
Product NameBenzyl mercaptan
CAS100-53-8
Molecular FormulaC7H8S
Molecular Weight124.2
InChIInChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKey UENWRTRMUIOCKN-UHFFFAOYSA-N
SmilesC1(CS)=CC=CC=C1
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MassMS-NW-3729 alpha-toluenethiol C7H8S (Mass of molecular ion: 124)
Source Temperature: 270 °C Sample Temperature: 180 °C Reservoir, 75 eV
38.0 1.3 39.0 6.1 41.0 1.2 45.0 8.3 50.0 2.1 51.0 4.6 52.0 1.1 61.0 1.1 62.0 2.3 63.0 4.1 64.0 1.1 65.0 11.6 77.0 3.2 78.0 1.4 79.0 1.1 89.0 3.3 90.0 1.6 91.0 100.0 92.0 8.3 121.0 1.6 123.0 1.0 124.0 32.0 125.0 2.9 126.0 1.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H8 S 0.04 ml : 0.5 ml CDCl3 alpha-toluenethiol 
Assign. Shift(ppm)
A 7.45 to 7.06 B 3.701 C 1.726 J(B,C)=7.6 HZ.
Hz ppm Int.664.50 7.420 31 658.25 7.350 40 657.50 7.342 47 656.06 7.326 34 654.19 7.305 156 652.75 7.289 299 651.75 7.278 1000 650.44 7.263 292 649.13 7.248 131 648.56 7.242 174 646.50 7.219 45 646.06 7.214 47 643.50 7.186 40 335.50 3.747 419 327.94 3.662 470 161.88 1.808 277 154.50 1.726 372 146.81 1.640 245
in CDCl3
liquid film
