4-NITROPHENYL ISOTHIOCYANATE(2131-61-5) 13C NMR
Product Name4-NITROPHENYL ISOTHIOCYANATE
CAS2131-61-5
Molecular FormulaC7H4N2O2S
Molecular Weight180.18
InChIInChI=1S/C7H4N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-4H
InChIKey NXHSSIGRWJENBH-UHFFFAOYSA-N
SmilesC1(N=C=S)=CC=C([N+]([O-])=O)C=C1
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MassMS-IW-3861 p-nitrophenyl isothiocyanate C7H4N2O2S (Mass of molecular ion: 180)
Source Temperature: 130 °C Sample Temperature: 110 °C Direct, 75 eV
27.0 1.1 28.0 1.4 29.0 3.2 30.0 2.9 37.0 2.5 38.0 2.8 39.0 5.7 44.0 1.3 45.0 2.2 50.0 14.6 51.0 4.2 52.0 1.6 61.0 1.6 62.0 2.7 63.0 12.8 64.0 7.6 69.0 2.1 70.0 2.2 73.0 1.1 74.0 6.6 75.0 10.0 76.0 6.7 78.0 1.2 82.0 1.0 83.0 2.9 84.0 1.8 90.0 30.2 91.0 2.5 92.0 1.1 95.0 1.0 96.0 1.3 107.0 9.0 108.0 3.4 122.0 13.8 123.0 1.1 133.0 3.9 134.0 37.1 135.0 3.6 136.0 1.8 138.0 1.1 150.0 16.3 151.0 2.7 164.0 2.9 180.0 100.0 181.0 9.3 182.0 5.4 210.0 2.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H4 N2 O2 S 0.036 g : 0.5 ml CDCl3 p-nitrophenyl isothiocyanate 
Assign. Shift(ppm)
A 8.251 B 7.362
Hz ppm Int.3305.30 8.271 107 3304.32 8.269 52 3302.49 8.264 889 3300.29 8.258 316 3297.36 8.251 41 3295.53 8.247 303 3293.33 8.241 1000 3290.53 8.234 141 3288.33 8.229 29 2949.95 7.382 119 2947.14 7.375 926 2944.95 7.369 324 2942.75 7.364 43 2940.19 7.357 296 2937.99 7.352 974 2935.18 7.345 125
in CDCl3
KBr disc
nujol mull
