p-Toluenesulfonyl Isocyanate(4083-64-1) MS
Product Namep-Toluenesulfonyl Isocyanate
CAS4083-64-1
Molecular FormulaC8H7NO3S
Molecular Weight197.21
InChIInChI=1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3
InChIKey VLJQDHDVZJXNQL-UHFFFAOYSA-N
SmilesC1(S(N=C=O)(=O)=O)=CC=C(C)C=C1
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MassMS-NW-8524 p-toluenesulfonyl isocyanate C8H7NO3S (Mass of molecular ion: 197)
Source Temperature: 250 °C Sample Temperature: 140 °C Reservoir, 75 eV
16.0 1.1 27.0 1.6 28.0 2.7 38.0 1.7 39.0 12.5 41.0 3.2 44.0 24.4 45.0 1.2 50.0 4.2 51.0 5.8 52.0 2.2 53.0 1.2 62.0 3.0 63.0 8.8 64.0 2.5 65.0 25.0 66.0 1.5 74.0 1.0 77.0 4.2 78.0 2.2 79.0 1.5 89.0 6.8 90.0 3.9 91.0 100.0 92.0 7.9 104.0 1.0 107.0 1.0 139.0 1.0 155.0 35.7 156.0 3.0 157.0 1.8 197.0 18.7 198.0 1.8 199.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H7 N O3 S 0.05 ml : 0.5 ml CDCl3 p-toluenesulfonyl isocyanate 
Assign. Shift(ppm)
A 7.868 B 7.397 C 2.466
Hz ppm Int.3150.02 7.882 79 3148.07 7.878 421 3146.12 7.873 162 3141.36 7.861 164 3139.40 7.856 447 2960.57 7.408 326 2959.84 7.407 344 2951.90 7.387 315 2951.42 7.386 275 985.47 2.466 1000
in CDCl3
liquid film
