3,5-Dinitrobenzonitrile(4110-35-4) MS
Product Name3,5-Dinitrobenzonitrile
CAS4110-35-4
Molecular FormulaC7H3N3O4
Molecular Weight193.12
InChIInChI=1S/C7H3N3O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H
InChIKey SSDNULNTQAUNFQ-UHFFFAOYSA-N
SmilesC(#N)C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1
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MassMS-IW-3620 3,5-dinitrobenzonitrile C7H3N3O4 (Mass of molecular ion: 193)
Source Temperature: 230 °C Sample Temperature: 160 °C Reservoir, 75 eV
28.0 3.8 30.0 63.1 37.0 4.3 38.0 7.3 39.0 1.0 43.0 3.4 46.0 4.0 49.0 2.3 50.0 51.3 51.0 4.1 52.0 1.4 53.0 1.1 58.0 1.2 61.0 3.5 62.0 15.1 63.0 5.2 64.0 5.7 69.0 1.2 73.0 5.1 74.0 14.4 75.0 26.5 76.0 7.5 77.0 1.5 86.0 1.3 87.0 1.7 88.0 4.4 89.0 8.7 99.0 12.3 100.0 52.4 101.0 53.7 102.0 5.3 112.0 1.1 117.0 21.1 118.0 1.9 139.0 3.9 143.0 1.3 144.0 1.1 147.0 30.7 148.0 2.6 170.0 4.2 172.0 2.8 174.0 1.0 177.0 1.6 188.0 1.1 189.0 10.0 193.0 100.0 194.0 9.2 195.0 1.3
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H3 N3 O4 0.040 g : 0.5 ml CDCl3 3,5-dinitrobenzonitrile 
Assign. Shift(ppm)
A 9.284 B 8.873
Hz ppm Int.3712.46 9.290 272 3710.33 9.284 458 3708.34 9.279 264 3547.06 8.876 1000 3545.07 8.871 955
in CDCl3
KBr disc
nujol mull
