3-Methyl-2-nitrophenol(4920-77-8) IR2
Product Name3-Methyl-2-nitrophenol
CAS4920-77-8
Molecular FormulaC7H7NO3
Molecular Weight153.14
InChIInChI=1S/C7H7NO3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3
InChIKey QIORDSKCCHRSSD-UHFFFAOYSA-N
SmilesC1(O)=CC=CC(C)=C1[N+]([O-])=O
-
MassMS-NW-6693 2-nitro-m-cresol C7H7NO3 (Mass of molecular ion: 153)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
18.0 2.1 26.0 3.6 27.0 16.5 28.0 9.2 29.0 5.1 30.0 8.0 31.0 1.8 37.0 5.1 38.0 10.7 39.0 49.9 40.0 4.8 41.0 10.1 42.0 1.0 43.0 3.1 49.0 1.9 50.0 16.8 51.0 43.2 52.0 67.9 53.0 53.7 54.0 4.2 55.0 9.0 61.0 2.9 62.0 6.0 63.0 16.4 64.0 7.3 65.0 16.8 66.0 6.7 67.0 6.6 68.0 2.3 74.0 3.6 75.0 3.0 76.0 4.1 77.0 86.2 78.0 48.8 79.0 33.4 80.0 30.4 81.0 34.8 82.0 2.7 89.0 1.0 90.0 7.6 91.0 7.1 92.0 3.8 93.0 2.1 94.0 2.1 95.0 2.6 105.0 12.3 106.0 35.7 107.0 7.0 108.0 22.0 109.0 6.7 118.0 1.4 120.0 1.9 121.0 1.0 123.0 2.1 135.0 1.6 136.0 96.5 137.0 9.1 153.0 100.0 154.0 8.4 155.0 1.0
400 MHz in CDCl3
90 MHz in CDCl3
-
1H NMR 399.65 MHz C7 H7 N O3 0.036 g : 0.5 ml CDCl3 2-nitro-m-cresol 
Assign. Shift(ppm)
A 10.1 B 7.282 C 6.897 D 6.724 E 2.491 J(B,C)=8.4HZ J(B,D)=7.6HZ J(C,D)=1.4HZ J(C,E)=-0.5HZ J(D,E)=-0.8HZ
Hz ppm Int.4040.99 10.112 710 2918.40 7.303 212 2910.77 7.284 282 2910.31 7.283 284 2902.53 7.263 229 2761.23 6.910 217 2760.62 6.908 251 2759.70 6.906 236 2759.25 6.905 214 2752.23 6.887 218 2751.31 6.885 207 2750.85 6.884 192 2692.26 6.737 194 2691.50 6.735 232 2690.73 6.733 232 2689.97 6.731 188 2684.63 6.718 167 2683.87 6.716 208 2683.26 6.715 213 2682.50 6.713 176 995.79 2.492 1000
-
1H NMR 89.56 MHz C7 H7 N O3 0.048 g : 0.5 ml CDCl3 2-nitro-m-cresol Assign. Shift(ppm)
A 10.27 B 7.35 C 6.998 D 6.823 E 2.612
Hz ppm Int.920.07 10.274 483 667.90 7.458 75 660.50 7.375 104 659.55 7.365 129 652.22 7.283 163 631.20 7.048 94 630.62 7.042 103 629.59 7.030 138 629.08 7.025 130 622.71 6.953 67 622.19 6.948 75 621.17 6.936 76 620.65 6.930 72 616.11 6.880 41 615.38 6.872 104 614.58 6.863 129 613.77 6.854 115 613.04 6.846 86 612.30 6.837 36 608.06 6.790 77 607.25 6.781 97 606.45 6.772 90 605.64 6.763 68 233.94 2.613 1000
in CDCl3
KBr disc
liquid film
nujol mull
