3-Methyl-2-nitrobenzoic acid(5437-38-7) Raman
Product Name3-Methyl-2-nitrobenzoic acid
CAS5437-38-7
Molecular FormulaC8H7NO4
Molecular Weight181.15
InChIInChI=1S/C8H7NO4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey DGDAVTPQCQXLGU-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=CC(C)=C1[N+]([O-])=O
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MassMS-NW-6686 2-nitro-m-toluic acid C8H7NO4 (Mass of molecular ion: 181)
Source Temperature: 200 °C Sample Temperature: 130 °C Direct, 75 eV
18.0 1.9 26.0 1.9 27.0 8.7 28.0 2.6 29.0 2.9 30.0 14.0 37.0 4.4 38.0 8.9 39.0 40.6 40.0 3.6 41.0 5.2 43.0 23.0 44.0 2.2 45.0 7.7 46.0 2.6 49.0 2.1 50.0 12.2 51.0 27.0 52.0 15.2 53.0 17.7 54.0 1.2 55.0 3.5 61.0 5.6 62.0 16.4 63.0 43.3 64.0 23.2 65.0 35.7 66.0 4.2 67.0 2.1 68.0 1.5 73.0 1.1 74.0 5.5 75.0 6.4 76.0 4.3 77.0 100.0 78.0 18.8 79.0 38.9 80.0 5.0 81.0 2.2 85.0 1.9 86.0 3.7 87.0 3.8 88.0 3.2 89.0 43.8 90.0 17.3 91.0 59.9 92.0 30.6 93.0 3.8 103.0 2.2 104.0 4.0 105.0 21.1 106.0 4.5 107.0 7.9 108.0 2.6 116.0 3.2 117.0 5.4 118.0 6.2 119.0 52.7 120.0 6.3 121.0 1.0 133.0 11.3 134.0 2.0 135.0 17.7 136.0 2.5 146.0 2.0 147.0 1.2 151.0 1.1 163.0 28.8 164.0 4.8 181.0 25.6 182.0 2.5
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H7 N O4 0.039 g : 0.5 ml DMSO-d6 2-nitro-m-toluic acid 
Assign. Shift(ppm)
A 13.9 B 7.868 C 7.710 D 7.622 E 2.294
Hz ppm Int.3149.92 7.882 93 3149.28 7.881 105 3148.42 7.878 115 3147.99 7.877 102 3142.22 7.863 114 3141.58 7.861 127 3140.73 7.859 131 3140.30 7.858 117 3087.31 7.726 72 3086.67 7.724 95 3086.03 7.722 100 3085.17 7.720 80 3079.61 7.706 121 3078.97 7.705 155 3078.33 7.703 143 3077.48 7.701 115 3053.12 7.640 155 3045.43 7.621 229 3037.73 7.601 91 917.13 2.295 1000
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1H NMR 89.56 MHz C8 H7 N O4 0.045 g : 0.5 ml DMSO-d6 2-nitro-m-toluic acid Assign. Shift(ppm)
A 13. B 7.86 C 7.69 D 7.64 E 2.293
Hz ppm Int.709.78 7.926 55 709.23 7.920 50 707.36 7.899 63 706.59 7.890 59 702.97 7.850 97 700.55 7.823 128 700.00 7.816 120 694.17 7.751 54 693.62 7.745 56 689.01 7.694 203 688.57 7.689 198 686.92 7.670 404 680.21 7.596 136 679.22 7.584 57 672.63 7.511 36 205.45 2.294 1000
DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
