3,5-Dinitro-2-methylbenzoic acid(28169-46-2) IR2
Product Name3,5-Dinitro-2-methylbenzoic acid
CAS28169-46-2
Molecular FormulaC8H6N2O6
Molecular Weight226.14
InChIInChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
InChIKey CDVNZMKTJIBBBV-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1C
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MassMS-NW-8263 3,5-dinitro-o-toluic acid C8H6N2O6 (Mass of molecular ion: 226)
Source Temperature: 210 °C Sample Temperature: 140 °C Direct, 75 eV
17.0 1.2 18.0 5.0 27.0 4.5 28.0 6.6 29.0 3.1 30.0 27.2 31.0 1.1 37.0 2.4 38.0 5.6 39.0 29.4 40.0 3.8 41.0 1.7 42.0 1.0 43.0 14.7 44.0 7.0 45.0 7.2 46.0 2.0 49.0 1.2 50.0 13.9 51.0 35.3 52.0 18.8 53.0 13.8 54.0 1.9 55.0 6.5 58.0 1.8 61.0 5.8 62.0 24.3 63.0 55.5 64.0 13.3 65.0 12.2 66.0 12.7 67.0 7.5 68.0 3.5 69.0 4.5 73.0 1.8 74.0 8.7 75.0 10.8 76.0 11.2 77.0 23.5 78.0 26.4 79.0 11.9 80.0 6.8 81.0 2.3 82.0 1.9 85.0 2.9 86.0 8.3 87.0 11.2 88.0 11.9 89.0 37.1 90.0 21.4 91.0 8.2 92.0 7.7 93.0 4.3 94.0 6.3 95.0 2.5 96.0 1.3 103.0 3.3 104.0 4.6 105.0 30.6 106.0 28.6 107.0 16.2 108.0 5.3 116.0 11.7 117.0 5.6 118.0 100.0 119.0 22.0 120.0 5.5 121.0 8.2 122.0 4.7 123.0 1.4 131.0 2.5 132.0 3.3 133.0 29.8 134.0 25.5 135.0 13.8 136.0 27.6 137.0 3.4 145.0 5.2 146.0 1.0 148.0 5.1 149.0 2.1 150.0 5.0 151.0 3.2 152.0 2.8 162.0 9.2 163.0 15.4 164.0 4.4 165.0 6.4 166.0 1.6 167.0 2.4 177.0 1.1 179.0 9.9 180.0 3.1 181.0 1.8 191.0 14.2 192.0 3.7 193.0 2.0 196.0 1.0 207.0 1.4 208.0 1.0 209.0 90.8 210.0 9.7 211.0 1.4 226.0 31.0 227.0 3.3
90 MHz in CDCl3
400 MHz in DMSO-d6
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1H NMR 89.56 MHz C8 H6 N2 O6 0.039 g : 0.5 ml CDCl3 3,5-dinitro-o-toluic acid 
Assign. Shift(ppm)
A 8.819 B 8.681 C 2.626
Hz ppm Int.791.56 8.839 151 791.13 8.834 158 789.06 8.811 217 788.63 8.806 219 780.56 8.716 23 778.75 8.696 227 778.31 8.691 232 776.25 8.668 158 775.81 8.663 158 235.25 2.627 1000
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1H NMR 399.65 MHz C8 H6 N2 O6 0.037 g : 0.5 ml DMSO-d6 3,5-dinitro-o-toluic acid Assign. Shift(ppm)
A 8.801 B 8.681 C 2.636
Hz ppm Int.3518.83 8.805 198 3516.24 8.799 211 3470.61 8.685 222 3468.17 8.679 197 1053.47 2.636 1000
KBr disc
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