2-Methyl-4-nitroaniline(99-52-5) IR2
Product Name2-Methyl-4-nitroaniline
CAS99-52-5
Molecular FormulaC7H8N2O2
Molecular Weight152.15
InChIInChI=1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3
InChIKey XTTIQGSLJBWVIV-UHFFFAOYSA-N
SmilesC1(N)=CC=C([N+]([O-])=O)C=C1C
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MassMS-NW-1472 4-nitro-o-toluidine C7H8N2O2 (Mass of molecular ion: 152)
Source Temperature: 260 °C Sample Temperature: 170 °C Reservoir, 75 eV
15.0 1.4 17.0 1.1 18.0 5.3 26.0 1.5 27.0 6.9 28.0 20.3 29.0 1.8 30.0 4.6 31.0 2.0 32.0 4.2 37.0 2.1 38.0 5.2 39.0 17.3 40.0 2.8 41.0 7.9 42.0 5.6 44.0 1.3 46.0 1.0 50.0 8.8 51.0 18.8 52.0 16.8 53.0 13.8 54.0 9.1 55.0 1.8 61.0 1.2 62.0 3.7 63.0 8.9 64.0 3.0 65.0 6.3 66.0 6.9 67.0 4.6 68.0 1.1 74.0 2.7 75.0 2.8 76.0 3.5 77.0 64.3 78.0 17.8 79.0 56.1 80.0 6.6 89.0 2.3 91.0 2.1 93.0 4.3 94.0 14.9 95.0 1.2 104.0 13.8 105.0 7.3 106.0 41.0 107.0 3.6 122.0 54.4 123.0 4.6 136.0 3.5 150.0 1.1 151.0 1.0 152.0 100.0 153.0 9.0
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H8 N2 O2 0.039 g : 0.5 ml DMSO-d6 4-nitro-o-toluidine 
Assign. Shift(ppm)
A 7.89 B 7.88 C 6.666 D 6.49 E 2.137 90MHZ : HSP-05-905
Hz ppm Int.3156.13 7.898 98 3152.59 7.889 276 3149.66 7.882 50 3143.55 7.866 138 3140.87 7.860 92 2668.58 6.678 235 2659.91 6.656 226 2593.14 6.489 175 854.00 2.137 1000
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1H NMR 89.56 MHz C7 H8 N2 O2 0.088 g : 0.5 ml DMSO-d6 4-nitro-o-toluidine Assign. Shift(ppm)
A 7.89 B 7.88 C 6.695 D 6.48 E 2.160 A AND B WERE CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.713.13 7.963 60 710.38 7.932 223 709.31 7.920 206 707.13 7.896 174 706.63 7.891 173 703.69 7.858 180 701.06 7.828 81 604.31 6.748 203 601.88 6.721 28 600.25 6.703 71 599.06 6.689 46 598.50 6.683 44 594.81 6.642 179 591.06 6.600 24 580.63 6.484 241 193.50 2.161 1000
in DMSO-d6
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
