Methyl 2-nitro-3,4,5-trimethoxybenzoate(5081-42-5) 13C NMR
Product NameMethyl 2-nitro-3,4,5-trimethoxybenzoate
CAS5081-42-5
Molecular FormulaC11H13NO7
Molecular Weight271.22
InChIInChI=1S/C11H13NO7/c1-16-7-5-6(11(13)19-4)8(12(14)15)10(18-3)9(7)17-2/h5H,1-4H3
InChIKey HCEIEWYPDCDNNU-UHFFFAOYSA-N
SmilesC(OC)(=O)C1=CC(OC)=C(OC)C(OC)=C1[N+]([O-])=O
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MassMS-NW-7991 methyl 3,4,5-trimethoxy-2-nitrobenzoate C11H13NO7 (Mass of molecular ion: 271)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 22.3 18.0 3.1 27.0 1.7 28.0 4.6 29.0 1.6 30.0 2.9 37.0 2.8 38.0 1.0 39.0 4.3 41.0 2.0 43.0 3.2 45.0 5.9 49.0 1.8 50.0 2.9 51.0 3.4 52.0 5.1 53.0 7.3 55.0 1.3 59.0 18.8 61.0 1.4 62.0 1.6 63.0 1.9 64.0 1.2 65.0 6.4 66.0 6.1 67.0 2.2 68.0 1.8 69.0 3.4 74.0 1.0 75.0 5.9 76.0 5.7 77.0 9.0 78.0 4.5 79.0 3.1 80.0 4.2 81.0 2.9 82.0 2.1 83.0 1.8 91.0 2.2 92.0 2.3 93.0 17.1 94.0 4.9 95.0 6.7 96.0 2.4 99.0 2.5 103.0 2.7 104.0 1.6 105.0 3.0 106.0 2.9 107.0 3.7 108.0 2.9 109.0 2.7 110.0 2.9 111.0 2.2 119.0 3.5 120.0 2.6 121.0 2.6 122.0 4.6 123.0 6.6 124.0 4.1 125.0 2.3 126.0 1.6 127.0 3.8 133.0 1.0 134.0 1.2 135.0 5.3 136.0 3.2 137.0 4.1 138.0 6.8 139.0 7.6 140.0 3.3 149.0 4.1 150.0 5.6 151.0 4.3 152.0 4.4 153.0 4.8 154.0 4.9 155.0 3.2 163.0 1.2 164.0 2.2 165.0 7.4 166.0 10.1 167.0 8.7 168.0 2.3 169.0 1.7 178.0 1.3 179.0 4.6 180.0 5.1 181.0 4.5 182.0 3.3 183.0 4.5 193.0 1.3 194.0 3.8 195.0 18.0 196.0 3.8 197.0 2.7 198.0 7.9 208.0 1.5 209.0 7.4 210.0 9.5 211.0 2.6 212.0 1.1 213.0 6.9 224.0 1.5 225.0 2.8 228.0 1.0 240.0 6.7 241.0 6.3 242.0 1.0 254.0 1.1 256.0 3.4 271.0 100.0 272.0 12.5 273.0 2.4
90 MHz in CDCl3
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1H NMR 89.56 MHz C11 H13 N O7 0.040 g : 0.5 ml CDCl3 methyl 3,4,5-trimethoxy-2-nitrobenzoate 
Assign. Shift(ppm)
A 7.279 B 3.970 C *1 3.958 D *1 3.95 E 3.880
Hz ppm Int.652.00 7.281 205 355.63 3.971 810 354.56 3.959 1000 350.75 3.917 58 350.44 3.913 59 347.56 3.881 590
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
