3-Methyl-2-nitroanisole(5345-42-6) IR2
Product Name3-Methyl-2-nitroanisole
CAS5345-42-6
Molecular FormulaC8H9NO3
Molecular Weight167.16
InChIInChI=1S/C8H9NO3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3
InChIKey MGBRGNWARSQECY-UHFFFAOYSA-N
SmilesC1(OC)=CC=CC(C)=C1[N+]([O-])=O
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MassMS-IW-8126 3-methyl-2-nitroanisole C8H9NO3 (Mass of molecular ion: 167)
Source Temperature: 200 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.9 27.0 2.6 28.0 2.7 29.0 1.1 30.0 2.6 37.0 1.2 38.0 3.0 39.0 14.8 40.0 2.2 41.0 4.0 42.0 1.9 43.0 1.3 50.0 7.8 51.0 19.5 52.0 14.4 53.0 9.3 54.0 1.0 55.0 1.8 59.0 4.9 61.0 1.3 62.0 3.7 63.0 10.6 64.0 4.5 65.0 40.3 66.0 10.3 67.0 4.3 68.0 1.0 74.0 2.2 75.0 2.1 76.0 3.3 77.0 28.8 78.0 26.9 79.0 8.4 80.0 4.0 81.0 4.5 89.0 7.3 90.0 10.7 91.0 60.5 92.0 14.0 93.0 7.9 94.0 16.1 95.0 27.4 96.0 2.2 104.0 1.3 105.0 19.5 106.0 17.9 107.0 6.0 108.0 5.3 109.0 4.3 118.0 1.5 119.0 1.4 120.0 7.8 121.0 2.0 122.0 7.7 123.0 1.4 135.0 8.0 136.0 2.8 137.0 1.6 150.0 97.5 151.0 9.4 152.0 1.1 167.0 100.0 168.0 9.6 169.0 1.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H9 N O3 0.043 g : 0.5 ml CDCl3 3-methyl-2-nitroanisole 
Assign. Shift(ppm)
A 7.284 B 6.86 C 3.868 D 2.294
Hz ppm Int.661.88 7.391 48 654.50 7.308 60 653.13 7.293 62 645.88 7.212 90 618.31 6.904 101 616.94 6.889 101 616.25 6.881 93 609.56 6.807 89 608.94 6.800 80 608.31 6.793 57 607.75 6.786 41 346.50 3.869 1000 344.50 3.847 47 205.50 2.295 555
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
