Benzothiazole(95-16-9) IR1
Product NameBenzothiazole
CAS95-16-9
Molecular FormulaC7H5NS
Molecular Weight135.19
InChIInChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChIKey IOJUPLGTWVMSFF-UHFFFAOYSA-N
SmilesS1C2=CC=CC=C2N=C1
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MassMS-NW-8351 benzothiazole C7H5NS (Mass of molecular ion: 135)
Source Temperature: 250 °C Sample Temperature: 140 °C Reservoir, 75 eV
28.0 1.1 37.0 2.9 38.0 4.1 39.0 5.4 45.0 7.7 49.0 1.0 50.0 4.4 51.0 2.3 54.0 4.5 57.0 1.4 58.0 7.7 61.0 2.2 62.0 3.9 63.0 11.0 64.0 3.0 67.5 1.7 69.0 23.1 70.0 1.4 71.0 1.1 74.0 2.4 75.0 2.0 76.0 1.2 77.0 1.5 81.0 3.9 82.0 12.4 83.0 1.0 84.0 2.7 91.0 8.1 93.0 1.8 107.0 1.6 108.0 34.6 109.0 3.7 110.0 1.7 134.0 1.3 135.0 100.0 136.0 9.0 137.0 4.8 148.0 1.0 149.0 4.7
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C7 H5 N S in acetone benzothiazole 
Parameter ppm Hz
D(A) 8.083 D(B) 7.567 D(C) 7.497 D(D) 8.137 D(E) 9.242 J(A,B) 8.25 J(A,C) 1.13 J(A,D) 0.65 J(A,E) 0.06 J(B,C) 7.24 J(B,D) 1.10 J(B,E) -0.16 J(C,D) 8.22 J(C,E) 0.38 J(D,E) 0.12 TOBIASON,F.L. & GOLDSTEIN,J.H. SPECTROCHIM.ACTA 23A, 1385 (1967)
Hz ppm Int.2772.61 9.242 1000 2446.11 8.154 202 2445.53 8.152 239 2444.98 8.150 229 2444.19 8.147 199 2437.66 8.126 265 2436.87 8.123 247 2436.28 8.121 231 2429.97 8.100 209 2429.39 8.098 224 2428.58 8.095 249 2422.02 8.073 215 2421.23 8.071 250 2420.66 8.069 267 2420.06 8.067 225 2278.89 7.596 119 2277.66 7.592 131 2271.64 7.572 250 2270.44 7.568 260 2269.63 7.565 146 2263.70 7.546 233 2262.31 7.541 208 2256.66 7.522 197 2255.31 7.518 212 2248.48 7.495 229 2247.56 7.492 211 2241.35 7.471 101 2240.20 7.467 94
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1H NMR 89.56 MHz C7 H5 N S 0.04 ml : 0.5 ml CDCl3 benzothiazole Assign. Shift(ppm)
A 8.971 B 8.14 C 7.94 D 7.51 E 7.46 J(A,E)=-0.4HZ
Hz ppm Int.803.50 8.972 1000 734.38 8.200 245 733.75 8.193 275 731.94 8.173 289 731.31 8.166 271 728.19 8.131 203 726.13 8.108 307 725.00 8.096 344 724.31 8.088 376 721.00 8.051 47 716.19 7.997 248 715.56 7.990 258 714.31 7.976 300 712.25 7.953 300 708.88 7.916 293 706.88 7.893 372 706.25 7.886 344 681.31 7.608 124 679.38 7.586 256 674.19 7.528 635 672.25 7.507 532 671.06 7.493 411 670.69 7.489 402 667.88 7.458 985 664.56 7.421 475 663.63 7.410 321 663.25 7.406 283 661.88 7.391 298 661.50 7.387 283 660.13 7.371 49 656.50 7.331 102 656.06 7.326 95 654.75 7.311 71 654.31 7.306 61
in CDCl3
CCl4 solution
liquid film
