6-NITROPIPERONAL(712-97-0) IR2
Product Name6-NITROPIPERONAL
CAS712-97-0
Molecular FormulaC8H5NO5
Molecular Weight195.13
InChIInChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2
InChIKey NRZWECORTTWSEF-UHFFFAOYSA-N
SmilesO1C2=CC([N+]([O-])=O)=C(C=O)C=C2OC1
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MassMS-NW-7509 6-nitropiperonal C8H5NO5 (Mass of molecular ion: 195)
Source Temperature: 150 °C Sample Temperature: 120 °C Direct, 75 eV
14.0 1.2 26.0 1.8 27.0 3.4 28.0 11.9 29.0 12.7 30.0 9.8 31.0 1.7 32.0 1.0 37.0 8.6 38.0 5.8 39.0 22.4 40.0 1.3 42.0 4.8 49.0 4.3 50.0 18.9 51.0 25.2 52.0 8.7 53.0 37.8 54.0 2.8 55.0 25.3 56.0 1.0 60.0 1.9 61.0 19.2 62.0 60.4 63.0 56.0 64.0 8.2 65.0 22.8 66.0 3.1 67.0 2.6 68.0 2.0 69.0 26.1 70.0 1.1 73.0 1.1 74.0 2.4 75.0 3.0 76.0 2.7 77.0 5.1 78.0 2.5 79.0 54.1 80.0 4.6 81.0 2.9 89.0 1.1 90.0 3.5 91.0 10.7 92.0 2.5 93.0 1.4 95.0 2.1 105.0 1.0 107.0 92.5 108.0 7.3 109.0 5.2 118.0 1.4 119.0 23.9 120.0 60.6 121.0 12.7 122.0 2.1 123.0 1.6 124.0 1.2 134.0 5.8 135.0 2.7 136.0 1.2 137.0 12.8 138.0 1.1 148.0 34.2 149.0 3.9 151.0 7.2 165.0 100.0 166.0 9.6 167.0 1.4 178.0 3.9 195.0 59.6 196.0 7.5 197.0 1.2 212.0 4.9
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H5 N O5 0.036 g : 0.5 ml CDCl3 6-nitropiperonal 
Assign. Shift(ppm)
A 10.287 B 7.529 C 7.327 D 6.242
Hz ppm Int.924.76 10.326 24 921.39 10.288 581 674.34 7.530 459 659.91 7.369 30 659.62 7.366 30 656.25 7.328 497 654.05 7.303 34 559.13 6.244 1000
in CDCl3
KBr disc
nujol mull
