Thianaphthene(95-15-8) IR2
Product NameThianaphthene
CAS95-15-8
Molecular FormulaC8H6S
Molecular Weight134.2
InChIInChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
InChIKey FCEHBMOGCRZNNI-UHFFFAOYSA-N
SmilesC12=CC=CC=C1C=CS2
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MassMS-NW-8776 benzo(b)thiophene C8H6S (Mass of molecular ion: 134)
Source Temperature: 270 °C Sample Temperature: 150 °C Reservoir, 75 eV
39.0 2.5 45.0 3.0 50.0 1.8 51.0 1.9 58.0 1.4 62.0 1.9 63.0 5.0 67.0 6.6 69.0 4.7 74.0 1.5 75.0 1.5 82.0 1.7 84.0 1.2 89.0 10.2 90.0 9.8 93.0 1.1 102.0 2.1 108.0 4.1 133.0 3.7 134.0 100.0 135.0 9.8 136.0 4.8
parameter in CDCl3
400 MHz in CDCl3
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1H NMR 300 MHz C8 H6 S in CDCl3 benzo(b)thiophene 
Parameter ppm Hz
D(A) 7.825 D(B) 7.362 D(C) 7.337 D(D) 7.881 D(E) 7.437 D(F) 7.342 J(A,B) 8.03 J(A,C) 1.1 J(A,D) 0.87 J(A,E) 0.0 J(A,F) 0.0 J(B,C) 7.2 J(B,D) 1.0 J(B,E) 0.0 J(B,F) 0.0 J(C,D) 8.01 J(C,E) 0.0 J(C,F) 0.0 J(D,E) 0.75 J(D,F) 0.0 J(E,F) 5.5 EWING,D.F. & SCROWSTON,R.M. ORG.MAGN.RESON. 3, 405 (1971)
Hz ppm Int.2373.09 7.910 14 2372.41 7.908 15 2368.89 7.896 170 2368.12 7.894 177 2365.92 7.886 90 2365.23 7.884 88 2362.13 7.874 162 2360.68 7.869 124 2359.90 7.866 181 2359.18 7.864 118 2356.84 7.856 31 2355.53 7.852 25 2354.84 7.849 26 2352.59 7.842 165 2351.76 7.839 159 2349.79 7.833 201 2346.45 7.821 144 2344.26 7.814 179 2343.48 7.812 208 2342.63 7.809 176 2339.25 7.797 25 2234.45 7.448 280 2233.78 7.446 278 2228.95 7.430 408 2228.28 7.428 406 2218.06 7.394 54 2216.44 7.388 91 2210.88 7.370 275 2209.21 7.364 276 2207.68 7.359 296 2204.97 7.350 1000 2201.79 7.339 273 2199.60 7.332 546 2198.66 7.329 304 2193.10 7.310 80 2191.43 7.305 48
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1H NMR 399.65 MHz C8 H6 S 21.8 mg : 0.5 ml CDCl3 benzo(b)thiophene Assign. Shift(ppm)
A 7.878 B 7.818 C 7.422 D 7.36 E 7.33 F 7.33 J(C,E)=5.4HZ. J(A,E)=0.9HZ.
Hz ppm Int.3153.93 7.892 238 3153.20 7.890 405 3152.47 7.889 406 3151.61 7.886 268 3150.88 7.885 244 3150.02 7.882 218 3148.19 7.878 44 3146.24 7.873 416 3145.39 7.871 413 3144.78 7.869 303 3143.92 7.867 449 3143.19 7.865 266 3140.38 7.858 31 3129.39 7.831 324 3128.78 7.829 320 3127.20 7.825 546 3122.56 7.814 278 3121.09 7.810 351 3120.24 7.808 389 3119.63 7.806 342 2969.60 7.431 751 2969.24 7.430 765 2966.31 7.423 68 2963.87 7.417 1000 2961.30 7.410 57 2949.46 7.381 186 2948.00 7.377 280 2946.29 7.373 41 2944.95 7.369 41 2944.46 7.368 38 2942.38 7.363 653 2940.92 7.359 616 2939.09 7.355 80 2937.50 7.351 460 2937.01 7.349 407 2935.55 7.346 815 2935.06 7.345 665 2933.35 7.340 623 2931.88 7.337 844 2931.03 7.334 823 2929.81 7.331 499 2929.32 7.330 400 2928.22 7.327 471 2927.73 7.326 428 2926.39 7.323 637 2925.54 7.321 591 2922.73 7.314 192 2922.24 7.312 180 2921.14 7.310 135 2920.65 7.309 123
in CDCl3
KBr disc
liquid film
nujol mull
