4-Methyl-3-nitrobenzoic acid(96-98-0) MS
Product Name4-Methyl-3-nitrobenzoic acid
CAS96-98-0
Molecular FormulaC8H7NO4
Molecular Weight181.15
InChIInChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey BBEWSMNRCUXQRF-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(C)C([N+]([O-])=O)=C1
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MassMS-NW-9785 3-nitro-p-toluic acid C8H7NO4 (Mass of molecular ion: 181)
Source Temperature: 160 °C Sample Temperature: 100 °C Direct, 75 eV
17.0 1.4 18.0 7.2 27.0 1.5 28.0 1.6 30.0 1.3 38.0 1.2 39.0 8.1 41.0 1.4 43.0 2.1 45.0 1.4 50.0 1.9 51.0 4.7 52.0 1.9 53.0 3.9 55.0 1.8 62.0 2.5 63.0 8.8 64.0 2.5 65.0 9.4 66.0 1.1 67.0 1.6 75.0 1.0 77.0 18.3 78.0 4.0 79.0 5.5 80.0 2.3 81.0 1.1 89.0 11.6 90.0 6.2 91.0 2.4 92.0 15.4 93.0 2.5 105.0 4.0 106.0 2.0 107.0 7.8 108.0 5.2 117.0 2.0 118.0 14.9 119.0 3.8 120.0 4.0 123.0 1.1 135.0 4.8 136.0 6.3 137.0 1.0 146.0 2.5 151.0 1.2 164.0 100.0 165.0 9.5 166.0 1.1 181.0 19.6 182.0 1.9
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H7 N O4 0.040 g : 0.5 ml DMSO-d6 3-nitro-p-toluic acid 
Assign. Shift(ppm)
A 13.5 B 8.415 C 8.121 D 7.636 E 2.598
Hz ppm Int.3364.03 8.418 298 3362.32 8.414 291 3250.56 8.134 155 3248.85 8.130 144 3242.87 8.115 169 3240.95 8.110 163 3055.68 7.646 191 3047.56 7.626 173 1038.50 2.599 1000
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
