2,4,5-TRICHLOROTHIOPHENOL(3773-14-6) IR2
Product Name2,4,5-TRICHLOROTHIOPHENOL
CAS3773-14-6
Molecular FormulaC6H3Cl3S
Molecular Weight213.51
InChIInChI=1S/C6H3Cl3S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
InChIKey JARIALSGFXECCH-UHFFFAOYSA-N
SmilesC1(S)=CC(Cl)=C(Cl)C=C1Cl
-
MassMS-NW-1387 2,4,5-trichlorobenzenethiol C6H3Cl3S (Mass of molecular ion: 212)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 1.5 35.0 1.1 36.0 2.6 37.0 4.8 38.0 1.3 44.0 1.9 45.0 6.7 47.0 1.5 49.0 1.9 50.0 2.0 52.5 2.6 53.0 3.3 57.0 1.8 58.0 1.0 60.0 2.0 61.0 7.2 62.0 8.3 63.0 3.1 68.0 1.6 69.0 15.3 70.0 4.2 70.5 1.7 71.0 5.6 72.0 3.8 73.0 5.8 74.0 6.7 75.0 1.2 79.0 10.9 81.0 5.9 82.0 2.2 83.0 1.8 84.0 3.2 85.0 1.2 86.0 1.1 88.0 8.7 88.5 2.8 89.0 6.1 89.5 2.0 90.0 1.4 91.0 1.2 92.0 1.8 93.0 3.1 95.0 1.0 96.0 2.2 97.0 11.5 98.0 1.3 99.0 3.6 103.0 3.5 105.0 5.9 106.0 10.8 107.0 9.3 108.0 5.1 109.0 5.1 110.0 1.3 111.0 1.3 115.0 1.0 116.0 3.0 118.0 2.1 131.0 1.4 133.0 5.5 135.0 3.3 140.0 2.1 141.0 13.9 142.0 29.4 143.0 9.2 144.0 12.0 145.0 2.5 146.0 1.4 152.0 2.3 154.0 1.4 167.0 2.4 168.0 1.8 169.0 2.4 170.0 1.6 176.0 28.9 177.0 82.1 178.0 26.1 179.0 58.1 180.0 11.2 181.0 12.3 182.0 4.2 183.0 1.0 184.0 1.1 211.0 6.3 212.0 100.0 213.0 13.5 214.0 99.5 215.0 9.2 216.0 34.9 217.0 2.7 218.0 4.9
90 MHz in CDCl3
-
1H NMR 89.56 MHz C6 H3 Cl3 S 0.047 g : 0.5 ml CDCl3 2,4,5-trichlorobenzenethiol 
Assign. Shift(ppm)
A 7.453 B 7.416 C 3.918
Hz ppm Int.667.31 7.451 958 664.25 7.417 1000 657.25 7.339 28 656.25 7.328 25 655.69 7.322 25 353.19 3.944 39 350.19 3.911 993 347.13 3.876 57 344.94 3.852 24
KBr disc
nujol mull
