Phenyl isothiocyanate(103-72-0) IR1
Product NamePhenyl isothiocyanate
CAS103-72-0
Molecular FormulaC7H5NS
Molecular Weight135.19
InChIInChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
InChIKey QKFJKGMPGYROCL-UHFFFAOYSA-N
SmilesC1(N=C=S)=CC=CC=C1
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MassMS-NW-4736 phenyl isothiocyanate C7H5NS (Mass of molecular ion: 135)
Source Temperature: 220 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 1.4 27.0 2.4 28.0 4.9 32.0 1.6 37.0 2.0 38.0 2.7 39.0 4.0 44.0 1.3 45.0 1.2 50.0 9.6 51.0 27.5 52.0 2.3 62.0 1.2 63.0 3.2 64.0 3.6 67.5 5.1 70.0 1.4 74.0 2.8 75.0 2.9 76.0 3.9 77.0 68.1 78.0 4.7 90.0 1.3 91.0 4.0 103.0 2.3 108.0 3.0 134.0 1.1 135.0 100.0 136.0 9.1 137.0 4.8
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C7 H5 N S 0.05 ml : 0.5 ml CDCl3 phenyl isothiocyanate 
Assign. Shift(ppm)
A 7.297 B 7.236 C 7.148
Hz ppm Int.2927.73 7.326 133 2926.76 7.324 252 2925.42 7.320 383 2923.71 7.316 206 2920.04 7.307 294 2918.46 7.303 889 2916.75 7.299 554 2912.11 7.287 380 2910.64 7.283 749 2908.08 7.277 168 2898.93 7.254 271 2897.58 7.251 484 2896.24 7.247 317 2892.46 7.238 188 2890.14 7.232 498 2887.70 7.226 140 2884.16 7.217 120 2882.81 7.214 201 2881.47 7.210 104 2862.67 7.163 736 2861.21 7.160 1000 2859.01 7.154 279 2855.83 7.146 394 2855.47 7.145 392 2854.13 7.142 674 2853.52 7.141 590 2853.03 7.139 592 2850.46 7.133 115
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1H NMR 89.56 MHz C7 H5 N S 0.04 ml : 0.5 ml CDCl3 phenyl isothiocyanate Assign. Shift(ppm)
A 7.40 to 7.10
Hz ppm Int.666.75 7.445 43 663.63 7.410 42 662.88 7.402 97 661.00 7.381 76 659.94 7.369 85 658.69 7.355 169 658.06 7.348 130 656.63 7.332 251 655.19 7.316 186 653.81 7.301 275 652.81 7.290 774 651.44 7.274 691 651.00 7.269 887 650.56 7.264 1000 649.75 7.255 751 649.06 7.248 412 647.44 7.230 503 646.25 7.216 879 645.19 7.204 451 644.25 7.194 185 643.44 7.185 313 642.25 7.172 324 641.38 7.162 211 640.81 7.156 205 639.88 7.145 121 637.94 7.124 250 636.19 7.104 146 635.38 7.095 116 633.00 7.068 32
in CDCl3
liquid film
