3-METHOXY-2-NITROBENZOIC ACID(4920-80-3) 13C NMR
Product Name3-METHOXY-2-NITROBENZOIC ACID
CAS4920-80-3
Molecular FormulaC8H7NO5
Molecular Weight197.14
InChIInChI=1S/C8H7NO5/c1-14-6-4-2-3-5(8(10)11)7(6)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey YMOMYSDAOXOCID-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=CC(OC)=C1[N+]([O-])=O
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MassMS-NW-6718 3-methoxy-2-nitrobenzoic acid C8H7NO5 (Mass of molecular ion: 197)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
14.0 1.4 15.0 12.9 17.0 1.8 18.0 6.0 26.0 5.2 27.0 5.5 28.0 4.8 29.0 8.0 30.0 28.0 31.0 3.6 37.0 14.5 38.0 16.5 39.0 33.0 40.0 3.6 41.0 8.4 42.0 1.1 43.0 2.4 44.0 4.1 45.0 12.8 46.0 4.4 49.0 3.9 50.0 37.0 51.0 37.8 52.0 28.6 53.0 17.6 54.0 4.2 55.0 6.6 59.0 6.0 60.0 1.3 61.0 11.0 62.0 25.5 63.0 49.3 64.0 16.4 65.0 100.0 66.0 10.3 67.0 8.9 68.0 9.0 69.0 1.7 70.0 1.2 73.0 3.7 74.0 18.6 75.0 22.1 76.0 54.6 77.0 42.5 78.0 14.0 79.0 24.8 80.0 10.1 81.0 10.9 82.0 1.1 83.0 2.0 90.0 1.8 91.0 17.2 92.0 17.4 93.0 19.3 94.0 4.9 95.0 18.2 96.0 6.4 103.0 2.9 104.0 7.3 105.0 9.8 106.0 29.6 107.0 59.5 108.0 17.9 109.0 5.6 111.0 2.4 119.0 66.1 120.0 9.2 121.0 24.5 122.0 9.6 123.0 6.2 124.0 1.7 133.0 1.0 134.0 2.9 135.0 2.1 136.0 22.9 137.0 25.6 138.0 2.7 139.0 6.0 149.0 56.7 150.0 43.8 151.0 4.5 152.0 1.3 153.0 2.2 167.0 17.9 168.0 1.8 180.0 1.0 197.0 58.5 198.0 5.4
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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1H NMR 89.56 MHz C8 H7 N O5 0.041 g : 0.5 ml DMSO-d6 3-methoxy-2-nitrobenzoic acid 
Assign. Shift(ppm)
A 14. B 7.64 C 7.60 D 7.59 E 3.930
Hz ppm Int.685.82 7.658 105 684.17 7.640 26 682.52 7.621 311 681.53 7.610 404 680.87 7.603 368 677.57 7.566 140 670.65 7.489 30 351.98 3.931 1000 346.81 3.873 23
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1H NMR 399.65 MHz C8 H7 N O5 0.038 g : 0.5 ml DMSO-d6 3-methoxy-2-nitrobenzoic acid Assign. Shift(ppm)
A 14. B 7.666 C *1 7.61 D *1 7.59 E 3.938
Hz ppm Int.3073.97 7.692 68 3066.41 7.673 105 3065.43 7.671 132 3058.11 7.652 189 3044.68 7.619 118 3043.21 7.615 189 3037.35 7.601 203 3035.89 7.597 206 3031.74 7.586 24 3029.79 7.582 116 3028.32 7.578 102 1573.97 3.939 1000
DMSO-d6
KBr disc
nujol mull
