2,4-DINITROPHENYL THIOCYANATE(1594-56-5) IR3
Product Name2,4-DINITROPHENYL THIOCYANATE
CAS1594-56-5
Molecular FormulaC7H3N3O4S
Molecular Weight225.18
InChIInChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H
InChIKey XQDQRCRASHAZBA-UHFFFAOYSA-N
SmilesS(C1=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O)C#N
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MassMS-NW-2415 2,4-dinitrophenyl thiocyanate C7H3N3O4S (Mass of molecular ion: 225)
Source Temperature: 210 °C Sample Temperature: 140 °C Direct, 75 eV
17.0 1.3 18.0 6.7 26.0 1.1 27.0 1.7 28.0 5.4 29.0 1.5 30.0 100.0 32.0 1.3 37.0 4.5 38.0 6.8 39.0 5.1 43.0 2.2 44.0 2.4 45.0 16.7 46.0 3.6 48.0 1.3 49.0 1.5 50.0 5.4 51.0 7.2 52.0 2.9 53.0 3.3 57.0 3.7 58.0 6.3 60.0 1.0 61.0 6.6 62.0 16.7 63.0 38.2 64.0 6.8 65.0 1.5 68.0 1.1 69.0 45.7 70.0 9.2 71.0 2.8 73.0 3.5 74.0 24.9 75.0 25.7 76.0 6.7 77.0 5.5 78.0 2.1 79.0 22.8 80.0 3.0 81.0 5.3 82.0 18.0 83.0 7.0 84.0 1.5 85.0 1.0 86.0 1.1 87.0 1.4 88.0 24.4 89.0 5.4 91.0 14.2 92.0 1.5 93.0 5.9 94.0 13.4 95.0 10.4 96.0 2.6 97.0 1.0 98.0 1.0 101.0 1.3 103.0 10.5 104.0 7.2 105.0 3.5 106.0 9.3 107.0 15.4 108.0 1.9 109.0 4.0 114.0 3.0 115.0 29.7 116.0 3.2 120.0 3.1 121.0 10.2 122.0 2.5 123.0 2.7 131.0 23.5 132.0 5.1 133.0 16.6 134.0 2.0 135.0 1.0 136.0 1.4 137.0 5.7 149.0 5.1 151.0 4.2 152.0 3.8 161.0 6.0 179.0 5.2 183.0 6.1 195.0 1.7 209.0 1.7 225.0 46.3 226.0 4.5 227.0 2.5
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H3 N3 O4 S 0.045 g : 0.5 ml CDCl3 2,4-dinitrophenyl thiocyanate 
Assign. Shift(ppm)
A 9.220 B 8.620 C 8.311
Hz ppm Int.827.19 9.237 584 826.88 9.233 568 824.81 9.210 672 824.44 9.206 634 778.88 8.697 471 776.44 8.670 407 769.94 8.597 792 767.50 8.570 745 747.75 8.350 1000 747.38 8.346 921 738.88 8.251 565 738.44 8.246 524
CCl4 solution
KBr disc
nujol mull
