2,5-DICHLOROTHIOPHENOL(5858-18-4) MS
Product Name2,5-DICHLOROTHIOPHENOL
CAS5858-18-4
Molecular FormulaC6H4Cl2S
Molecular Weight179.07
InChIInChI=1S/C6H4Cl2S/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
InChIKey QIULLHZMZMGGFH-UHFFFAOYSA-N
SmilesC1(S)=CC(Cl)=CC=C1Cl
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MassMS-NW-5891 2,5-dichlorobenzenethiol C6H4Cl2S (Mass of molecular ion: 178)
Source Temperature: 280 °C Sample Temperature: 190 °C Reservoir, 75 eV
36.0 2.1 37.0 3.0 38.0 2.3 39.0 1.9 44.0 1.3 45.0 5.4 49.0 1.5 50.0 3.5 52.5 1.2 53.0 5.3 53.5 1.3 54.0 1.0 57.0 1.3 58.0 2.0 61.0 3.6 62.0 4.7 63.0 10.5 68.0 1.0 69.0 12.9 70.0 1.1 71.0 6.8 71.5 1.0 72.0 3.4 73.0 5.0 74.0 5.4 75.0 4.1 79.0 4.2 81.0 3.6 82.0 4.7 83.0 1.0 84.0 1.7 85.0 1.1 89.0 3.8 90.0 2.4 92.0 1.3 93.0 1.1 97.0 2.1 99.0 5.1 101.0 1.5 103.0 1.2 105.0 1.7 106.0 2.7 107.0 16.0 108.0 16.0 109.0 4.8 110.0 1.8 111.0 2.0 118.0 2.8 120.0 1.1 133.0 2.6 134.0 3.8 135.0 1.9 136.0 2.6 142.0 25.7 143.0 57.8 144.0 14.1 145.0 23.2 146.0 5.8 147.0 2.1 148.0 2.8 177.0 5.4 178.0 100.0 179.0 11.7 180.0 68.4 181.0 5.9 182.0 13.5 183.0 1.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H4 Cl2 S 0.04 ml : 0.5 ml CDCl3 2,5-dichlorobenzenethiol 
Assign. Shift(ppm)
A 7.31 B 7.25 C 7.04 D 3.92 J(A,B)=0.4HZ. J(A,C)=2.3HZ. J(B,C)=8.5HZ.
Hz ppm Int.655.88 7.324 455 655.44 7.319 393 654.63 7.310 275 653.50 7.297 466 653.13 7.293 508 646.19 7.216 488 633.94 7.079 482 632.88 7.067 28 631.63 7.053 378 625.44 6.984 206 623.06 6.957 182 351.25 3.922 1000 350.19 3.911 36 349.81 3.906 37
in CDCl3
liquid film
