3-Chloro-2-nitrobenzoic acid(4771-47-5) MS
Product Name3-Chloro-2-nitrobenzoic acid
CAS4771-47-5
Molecular FormulaC7H4ClNO4
Molecular Weight201.56
InChIInChI=1S/C7H4ClNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)
InChIKey VCHSXYHBMFKRBK-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=CC(Cl)=C1[N+]([O-])=O
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MassMS-NW-7652 3-chloro-2-nitrobenzoic acid C7H4ClNO4 (Mass of molecular ion: 201)
Source Temperature: 180 °C Sample Temperature: 150 °C Direct, 75 eV
18.0 1.8 27.0 1.5 28.0 4.8 29.0 1.1 30.0 61.5 36.0 2.2 37.0 6.7 38.0 6.3 39.0 11.1 44.0 4.9 45.0 9.7 46.0 2.6 47.0 1.0 49.0 5.8 50.0 17.8 51.0 16.8 52.0 2.0 53.0 5.7 55.0 1.4 60.0 1.1 61.0 5.2 62.0 6.6 63.0 38.7 64.0 8.8 65.0 1.7 66.0 2.1 72.0 2.2 73.0 30.8 74.0 33.0 75.0 61.9 76.0 13.3 77.0 2.8 79.0 3.3 84.0 11.5 85.0 6.0 86.0 4.6 87.0 5.4 88.0 1.4 89.0 1.6 90.0 2.0 91.0 39.2 92.0 11.1 93.0 1.1 97.0 1.2 98.0 2.6 99.0 100.0 100.0 6.9 101.0 31.7 102.0 2.6 107.0 10.3 108.0 3.4 109.0 2.3 110.0 14.4 111.0 14.2 112.0 7.9 113.0 5.0 115.0 27.1 116.0 2.1 117.0 8.1 119.0 9.1 125.0 1.4 126.0 5.5 127.0 23.0 128.0 3.2 129.0 7.9 138.0 1.1 139.0 1.2 140.0 2.9 143.0 25.0 144.0 1.7 145.0 7.9 153.0 3.5 154.0 1.3 155.0 7.7 156.0 1.8 157.0 9.1 158.0 1.1 159.0 2.1 171.0 39.4 172.0 3.2 173.0 14.2 174.0 1.1 184.0 2.2 185.0 2.6 187.0 1.0 201.0 93.4 202.0 7.6 203.0 31.5 204.0 2.6
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C7 H4 Cl N O4 0.037 g : 0.5 ml DMSO-d6 3-chloro-2-nitrobenzoic acid 
Assign. Shift(ppm)
A 12. B 8.05 C 8.03 D 7.778
Hz ppm Int.726.92 8.117 316 725.21 8.098 397 724.69 8.092 325 722.99 8.073 398 719.65 8.036 263 718.03 8.018 869 716.24 7.998 1000 714.61 7.980 261 711.28 7.942 49 709.91 7.927 36 709.40 7.921 38 708.89 7.916 38 708.29 7.909 34 707.69 7.902 40 706.92 7.894 33 706.32 7.887 35 705.38 7.877 40 702.39 7.843 696 699.57 7.812 44 699.06 7.806 43 697.44 7.788 115 695.13 7.762 371 693.93 7.749 306 691.63 7.723 74 690.17 7.707 33 686.67 7.668 229
KBr disc
nujol mull
