3-METHYL-2-NITROBENZYL ALCOHOL(80866-76-8) IR1
Product Name3-METHYL-2-NITROBENZYL ALCOHOL
CAS80866-76-8
Molecular FormulaC8H9NO3
Molecular Weight167.16
InChIInChI=1S/C8H9NO3/c1-6-3-2-4-7(5-10)8(6)9(11)12/h2-4,10H,5H2,1H3
InChIKey NELPTBUSFQMYOB-UHFFFAOYSA-N
SmilesC1(CO)=CC=CC(C)=C1[N+]([O-])=O
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MassMS-NW-6708 3-methyl-2-nitrobenzyl alcohol C8H9NO3 (Mass of molecular ion: 167)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
18.0 2.5 26.0 1.1 27.0 8.3 28.0 7.0 29.0 5.5 30.0 4.7 31.0 5.0 37.0 1.6 38.0 4.5 39.0 26.8 40.0 3.8 41.0 12.3 42.0 1.2 43.0 16.4 44.0 1.0 47.0 1.0 50.0 8.0 51.0 21.2 52.0 8.9 53.0 11.8 54.0 2.1 55.0 3.0 61.0 2.3 62.0 5.8 63.0 17.6 64.0 7.1 65.0 54.0 66.0 16.0 67.0 4.8 68.0 1.4 69.0 1.7 74.0 3.0 75.0 3.6 76.0 5.4 77.0 65.3 78.0 31.6 79.0 10.4 80.0 1.6 81.0 4.0 86.0 1.3 87.0 1.3 89.0 11.8 90.0 6.9 91.0 100.0 92.0 20.1 93.0 38.5 94.0 12.1 95.0 1.5 102.0 3.7 103.0 20.8 104.0 76.9 105.0 16.6 106.0 5.2 107.0 5.2 108.0 1.2 109.0 2.2 118.0 3.7 119.0 15.6 120.0 5.3 121.0 5.4 122.0 2.4 130.0 2.5 131.0 6.1 132.0 11.4 133.0 2.2 134.0 2.3 135.0 2.6 148.0 4.9 149.0 22.2 150.0 2.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H9 N O3 0.041 g : 0.5 ml CDCl3 3-methyl-2-nitrobenzyl alcohol 
Assign. Shift(ppm)
A 7.39 B 7.253 C 4.630 D 2.65 E 2.352
Hz ppm Int.2964.72 7.419 31 2957.03 7.400 207 2954.35 7.393 165 2951.05 7.385 541 2946.66 7.374 36 2907.23 7.275 46 2902.22 7.262 90 2898.80 7.254 103 2896.61 7.248 58 2895.87 7.247 57 2893.07 7.240 68 1853.76 4.639 272 1847.66 4.624 274 1065.67 2.667 63 1059.57 2.652 144 1053.34 2.636 61 940.19 2.353 1000
in CDCl3
KBr disc
nujol mull
