2-METHYL-6-NITROBENZOIC ACID(13506-76-8) IR2
Product Name2-METHYL-6-NITROBENZOIC ACID
CAS13506-76-8
Molecular FormulaC8H7NO4
Molecular Weight181.15
InChIInChI=1S/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey CCXSGQZMYLXTOI-UHFFFAOYSA-N
SmilesC(O)(=O)C1=C([N+]([O-])=O)C=CC=C1C
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MassMS-NW-6704 6-nitro-o-toluic acid C8H7NO4 (Mass of molecular ion: 181)
Source Temperature: 240 °C Sample Temperature: 190 °C Reservoir, 75 eV
17.0 1.6 18.0 7.4 26.0 1.0 27.0 5.8 28.0 1.7 29.0 1.3 30.0 6.8 37.0 2.8 38.0 5.5 39.0 28.7 40.0 2.4 41.0 3.5 43.0 4.5 44.0 6.2 45.0 4.0 46.0 1.7 49.0 1.2 50.0 7.1 51.0 15.8 52.0 6.8 53.0 14.1 55.0 2.3 61.0 3.4 62.0 9.5 63.0 25.6 64.0 9.1 65.0 15.2 66.0 2.3 67.0 2.4 74.0 3.3 75.0 3.4 76.0 2.5 77.0 61.6 78.0 16.4 79.0 19.2 80.0 1.5 85.0 1.1 86.0 2.4 87.0 2.1 88.0 1.4 89.0 100.0 90.0 17.3 91.0 21.8 92.0 7.0 93.0 1.2 104.0 1.2 105.0 11.3 106.0 7.0 107.0 6.0 118.0 1.6 133.0 80.7 134.0 21.1 135.0 7.3 136.0 1.0 137.0 5.5 151.0 1.1 163.0 85.9 164.0 11.7 165.0 3.0 181.0 4.3
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 6-nitro-o-toluic acid 
Assign. Shift(ppm)
A 7.998 B 7.733 C 7.608 D 2.414
Hz ppm Int.3200.68 8.009 137 3192.63 7.989 151 3095.46 7.746 116 3087.65 7.726 161 3047.85 7.627 141 3039.79 7.607 201 3031.74 7.586 98 964.84 2.415 1000
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1H NMR 89.56 MHz C8 H7 N O4 0.041 g : 0.5 ml DMSO-d6 6-nitro-o-toluic acid Assign. Shift(ppm)
A 11. B 7.981 C 7.715 D 7.61 E 2.409 J(B,C)=1.9HZ J(B,D)=7.6HZ J(B,E)=0.5HZ J(C,D)=7.6HZ J(C,E)=0.6HZ
Hz ppm Int.720.68 8.047 62 720.17 8.042 68 718.88 8.027 71 718.29 8.021 70 712.73 7.959 105 711.28 7.942 114 710.85 7.938 117 697.61 7.790 32 696.24 7.775 52 695.56 7.767 55 689.92 7.704 175 688.55 7.689 127 687.95 7.682 129 686.41 7.665 299 678.81 7.580 204 671.20 7.495 58 229.17 2.559 87 227.38 2.539 183 223.71 2.498 195 221.91 2.478 106 215.84 2.411 1000 210.46 2.350 46 209.18 2.336 36 208.67 2.330 33 207.98 2.323 32
KBr disc
nujol mull
