3-Cyanomethylthiophene(13781-53-8) IR1
Product Name3-Cyanomethylthiophene
CAS13781-53-8
Molecular FormulaC6H5NS
Molecular Weight123.18
InChIInChI=1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2
InChIKey GWZCLMWEJWPFFA-UHFFFAOYSA-N
SmilesC1SC=CC=1CC#N
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MassMS-NW-9442 (3-thienyl)acetonitrile C6H5NS (Mass of molecular ion: 123)
Source Temperature: 210 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 1.0 37.0 1.8 38.0 2.6 39.0 6.3 45.0 18.3 47.0 1.3 50.0 3.0 51.0 4.6 52.0 3.8 53.0 2.1 57.0 2.9 58.0 3.8 63.0 2.0 64.0 1.1 69.0 5.0 70.0 6.7 71.0 1.8 78.0 5.0 79.0 1.6 81.0 2.0 82.0 2.6 94.0 1.4 95.0 6.8 96.0 56.8 97.0 21.3 98.0 3.8 122.0 100.0 123.0 90.8 124.0 11.2 125.0 4.2
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C6 H5 N S 0.05 ml : 0.5 ml CDCl3 (3-thienyl)acetonitrile 
Assign. Shift(ppm)
A 7.313 B 7.199 C 6.987 D 3.671
Hz ppm Int.2927.00 7.324 273 2924.07 7.317 318 2922.00 7.312 287 2919.07 7.305 310 2880.25 7.207 169 2879.15 7.205 312 2877.81 7.201 323 2876.71 7.199 241 2876.22 7.197 293 2874.88 7.194 257 2873.78 7.191 135 2795.65 6.996 312 2794.19 6.992 292 2790.65 6.983 286 2789.18 6.980 263 1467.65 3.673 1000 1466.55 3.670 882
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1H NMR 89.56 MHz C6 H5 N S 0.05 ml : 0.5 ml CDCl3 (3-thienyl)acetonitrile Assign. Shift(ppm)
A 7.311 B 7.206 C 6.991 D 3.676
Hz ppm Int.659.56 7.365 180 656.56 7.331 291 654.69 7.311 241 651.69 7.277 417 648.81 7.245 150 648.13 7.237 165 647.06 7.225 282 645.56 7.209 330 644.56 7.197 224 644.13 7.193 217 642.63 7.176 171 641.63 7.165 99 639.56 7.142 30 628.88 7.022 306 627.44 7.006 269 625.94 6.990 69 624.00 6.968 224 622.56 6.952 194 329.75 3.682 1000 328.75 3.671 917
in CDCl3
liquid film
