Product Namep-Toluenethiol
CAS106-45-6
Molecular FormulaC7H8S
Molecular Weight124.2
InChIInChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
InChIKey WLHCBQAPPJAULW-UHFFFAOYSA-N
SmilesC1(S)=CC=C(C)C=C1
Mass
MS-NW-8668 p-toluenethiol C7H8S (Mass of molecular ion: 124)
Source Temperature: 260 °C Sample Temperature: 140 °C Reservoir, 75 eV
27.0 1.8 38.0 1.6 39.0 8.0 45.0 12.3 50.0 3.0 51.0 4.9 52.0 1.4 53.0 2.3 58.0 1.3 61.0 2.0 62.0 3.9 63.0 5.7 64.0 1.1 65.0 8.2 69.0 5.7 70.0 1.3 71.0 1.9 77.0 8.5 78.0 2.9 79.0 10.2 80.0 2.4 82.0 1.3 84.0 1.6 89.0 4.5 90.0 3.8 91.0 100.0 92.0 8.1 93.0 1.1 95.0 1.2 97.0 3.0 108.0 1.9 109.0 2.1 121.0 4.1 122.0 1.1 123.0 20.9 124.0 92.6 125.0 8.9 126.0 4.4
90 MHz in CDCl3
1H NMR | 89.56 MHz |
C7 H8 S | 0.041 g : 0.5 ml CDCl3 |
p-toluenethiol |
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Assign. Shift(ppm) |
Hz ppm Int.
647.00 7.225 152 646.31 7.217 166 645.00 7.202 75 641.06 7.158 126 638.75 7.133 509 632.31 7.061 398 624.19 6.970 119 621.75 6.943 27 300.81 3.359 380 204.19 2.280 1000
in CDCl3
KBr disc
liquid film
nujol mull
p-Toluenethiol(106-45-6) 1H NMR Atlas of Related Products
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