5-Chloro-2-mercaptobenzothiazole (5331-91-9) 13C NMR
Product Name5-Chloro-2-mercaptobenzothiazole
CAS5331-91-9
Molecular FormulaC7H4ClNS2
Molecular Weight201.7
InChIInChI=1S/C7H4ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChIKey NKYDKCVZNMNZCM-UHFFFAOYSA-N
SmilesS1C2=CC=C(Cl)C=C2NC1=S
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MassMS-IW-4839 5-chloro-2-benzothiazolethiol C7H4ClNS2 (Mass of molecular ion: 201)
Source Temperature: 170 °C Sample Temperature: 150 °C Direct, 75 eV
45.0 2.0 61.0 1.2 62.0 2.2 63.0 5.5 64.0 3.5 69.0 4.9 70.0 1.0 71.0 1.4 73.0 1.2 75.0 1.0 81.0 1.0 82.0 1.5 82.5 1.2 95.0 1.9 99.0 1.1 100.5 9.6 101.0 1.2 101.5 3.9 102.0 1.0 106.0 1.0 107.0 5.2 108.0 5.3 121.0 1.3 122.0 2.7 125.0 3.1 127.0 1.0 130.0 1.4 133.0 1.8 137.0 3.7 139.0 6.5 142.0 5.7 143.0 5.6 144.0 2.4 145.0 2.0 156.0 1.7 157.0 1.9 165.0 5.2 166.0 27.1 167.0 3.4 168.0 2.9 169.0 5.1 171.0 1.7 174.0 1.0 200.0 2.2 201.0 100.0 202.0 10.5 203.0 40.9 204.0 4.0 205.0 3.2
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H4 Cl N S2 0.029 g : 0.5 ml DMSO-d6 5-chloro-2-benzothiazolethiol 
Assign. Shift(ppm)
A 13.9 B 7.720 C 7.346 D 7.290
Hz ppm Int.3090.30 7.733 825 3086.03 7.722 37 3081.75 7.712 957 3076.41 7.698 22 2941.15 7.360 607 2939.22 7.355 721 2932.81 7.339 520 2930.68 7.334 715 2925.55 7.321 22 2919.78 7.306 21 2914.44 7.293 1000 2912.51 7.288 832
in DMSO-d6
KBr disc
nujol mull
