3-PHENYLTHIOPHENE(2404-87-7) MS
Product Name3-PHENYLTHIOPHENE
CAS2404-87-7
Molecular FormulaC10H8S
Molecular Weight160.24
InChIInChI=1S/C10H8S/c1-2-4-9(5-3-1)10-6-7-11-8-10/h1-8H
InChIKey ZDQZVKVIYAPRON-UHFFFAOYSA-N
SmilesC1SC=CC=1C1=CC=CC=C1
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MassMS-IW-4026 3-phenylthiophene C10H8S (Mass of molecular ion: 160)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
39.0 1.7 45.0 2.1 50.0 1.0 51.0 2.0 58.0 1.2 63.0 2.7 65.0 1.3 67.0 3.3 69.0 1.1 75.0 1.2 76.0 1.5 77.0 2.0 79.0 3.4 80.0 4.6 89.0 4.4 90.0 1.0 102.0 2.9 114.0 2.0 115.0 29.3 116.0 10.1 121.0 2.3 127.0 1.9 128.0 10.3 129.0 1.1 134.0 3.2 153.0 1.5 154.0 3.7 158.0 2.4 159.0 8.2 160.0 100.0 161.0 12.1 162.0 5.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C10 H8 S 0.034 g : 0.5 ml CDCl3 3-phenylthiophene 
Assign. Shift(ppm)
A 7.581 B 7.423 C 7.38 D 7.37 E 7.355 F 7.276 J(B,D)=1.6HZ J(B,E)=2.8HZ J(D,E)=5.0HZ
Hz ppm Int.3040.04 7.607 40 3034.91 7.594 577 3033.57 7.591 641 3033.20 7.590 640 3031.62 7.586 222 3027.47 7.576 431 3026.49 7.573 735 3025.88 7.572 670 3025.27 7.570 723 3023.32 7.565 118 2976.56 7.448 31 2974.73 7.444 46 2968.87 7.429 436 2967.29 7.425 546 2966.06 7.422 535 2964.48 7.418 565 2961.30 7.410 67 2959.59 7.406 91 2959.23 7.405 90 2957.89 7.402 151 2956.91 7.399 306 2956.18 7.397 458 2954.35 7.393 208 2950.68 7.384 425 2950.32 7.383 425 2948.85 7.379 1000 2945.68 7.371 868 2944.09 7.367 726 2941.89 7.362 968 2939.09 7.355 714 2936.89 7.349 299 2934.08 7.342 254 2931.64 7.336 65 2928.96 7.329 50 2927.37 7.325 35 2922.12 7.312 51 2921.02 7.309 54 2919.43 7.305 62 2915.16 7.295 177 2913.94 7.292 319 2912.60 7.288 188 2908.45 7.278 145 2906.49 7.273 402 2904.54 7.268 123 2900.39 7.258 95 2899.17 7.255 162 2897.95 7.252 94
in CDCl3
KBr disc
nujol mull
