3-Methylbenzenethiol(108-40-7) 13C NMR
Product Name3-Methylbenzenethiol
CAS108-40-7
Molecular FormulaC7H8S
Molecular Weight124.2
InChIInChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
InChIKey WRXOZRLZDJAYDR-UHFFFAOYSA-N
SmilesC1(S)=CC=CC(C)=C1
-
MassMS-NW-0807 m-toluenethiol C7H8S (Mass of molecular ion: 124)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 1.6 38.0 1.8 39.0 9.3 41.0 1.6 43.0 1.0 45.0 11.2 47.0 1.5 50.0 2.7 51.0 4.9 52.0 1.3 53.0 2.1 58.0 1.6 59.0 1.1 60.0 1.7 61.0 2.7 62.0 5.0 63.0 6.7 64.0 1.4 65.0 8.5 69.0 5.5 70.0 1.0 71.0 1.8 72.0 1.5 74.0 1.1 77.0 9.9 78.0 3.8 79.0 9.2 80.0 3.7 81.0 1.0 82.0 2.0 83.0 5.5 84.0 2.0 85.0 3.5 89.0 5.4 90.0 5.4 91.0 100.0 92.0 7.9 93.0 1.1 95.0 1.0 97.0 3.4 108.0 2.9 109.0 3.1 121.0 4.6 122.0 1.2 123.0 19.6 124.0 90.4 125.0 8.5 126.0 4.3 147.0 1.6 246.0 5.2
90 MHz in CDCl3
-
1H NMR 89.56 MHz C7 H8 S 0.04 ml : 0.5 ml CDCl3 m-toluenethiol 
Assign. Shift(ppm)
A 6.85 to 7.14 B 3.38 C 2.276
Hz ppm Int.638.69 7.132 47 637.44 7.118 116 635.00 7.091 195 633.81 7.077 162 632.19 7.059 590 629.00 7.024 67 628.31 7.016 53 625.75 6.987 99 625.19 6.981 93 624.19 6.970 69 622.06 6.946 74 619.63 6.919 56 619.13 6.914 44 618.38 6.905 39 617.44 6.895 35 615.13 6.869 27 302.31 3.376 574 204.19 2.280 1000 203.63 2.274 945
in CDCl3
CCl4 solution
liquid film
