MALONIC ACID BIS(4-NITROBENZYL) ESTER(67245-85-6) 1H NMR
Product NameMALONIC ACID BIS(4-NITROBENZYL) ESTER
CAS67245-85-6
Molecular FormulaC17H14N2O8
Molecular Weight374.3
InChIInChI=1S/C17H14N2O8/c20-16(26-10-12-1-5-14(6-2-12)18(22)23)9-17(21)27-11-13-3-7-15(8-4-13)19(24)25/h1-8H,9-11H2
InChIKey RBVOYZBIDZCDBO-UHFFFAOYSA-N
SmilesC(OCC1=CC=C([N+]([O-])=O)C=C1)(=O)CC(OCC1=CC=C([N+]([O-])=O)C=C1)=O
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MassMS-IW-7564 bis(4-nitrobenzyl) malonate C17H14N2O8 (Mass of molecular ion: 374)
Source Temperature: 180 °C Sample Temperature: 210 °C Direct, 75 eV
17.0 1.4 18.0 6.0 27.0 2.4 28.0 8.6 29.0 1.7 30.0 12.0 31.0 1.8 38.0 1.4 39.0 5.3 40.0 1.9 41.0 2.4 42.0 4.4 43.0 3.2 44.0 8.3 50.0 6.3 51.0 12.7 52.0 3.8 53.0 2.3 55.0 1.0 62.0 1.8 63.0 8.1 64.0 2.7 65.0 2.1 66.0 1.4 68.0 2.9 69.0 14.5 70.0 2.7 74.0 2.3 75.0 2.8 76.0 4.5 77.0 28.8 78.0 24.9 79.0 7.5 87.0 30.3 88.0 1.4 89.0 34.1 90.0 17.5 91.0 3.5 92.0 1.6 94.0 3.2 95.0 1.1 104.0 1.7 105.0 7.6 106.0 30.7 107.0 17.2 108.0 7.5 120.0 5.0 121.0 3.0 122.0 2.8 123.0 1.1 124.0 3.8 125.0 1.2 135.0 2.2 136.0 41.5 137.0 100.0 138.0 8.3 150.0 3.2 151.0 2.8 152.0 24.2 153.0 86.4 154.0 7.4 176.0 1.0 221.0 2.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C17 H14 N2 O8 0.040 g : 0.5 ml CDCl3 bis(4-nitrobenzyl) malonate 
Assign. Shift(ppm)
A 8.199 B 7.519 C 5.297 D 3.595
Hz ppm Int.3283.81 8.217 78 3281.49 8.211 524 3279.54 8.207 192 3274.66 8.194 193 3272.71 8.189 584 3270.39 8.184 91 3011.72 7.536 77 3009.40 7.531 473 3008.79 7.529 394 3007.32 7.525 176 3002.56 7.513 163 3000.49 7.508 469 2998.17 7.502 77 2117.19 5.298 1000 1440.43 3.605 26 1437.01 3.596 910 1432.98 3.586 24
in CDCl3
KBr disc
nujol mull
