Anisole(100-66-3) IR2
Molecular FormulaC7H8O
Molecular Weight108.14
InChIInChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
InChIKey RDOXTESZEPMUJZ-UHFFFAOYSA-N
SmilesC1(OC)=CC=CC=C1
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MassMS-NW-0751 anisole C7H8O (Mass of molecular ion: 108)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.2 27.0 1.6 28.0 1.4 37.0 1.9 38.0 4.7 39.0 19.7 40.0 1.0 41.0 1.1 43.0 1.3 50.0 6.5 51.0 11.4 52.0 2.8 57.0 1.0 61.0 1.0 62.0 2.2 63.0 6.7 64.0 3.9 65.0 53.9 66.0 4.0 74.0 2.4 75.0 1.2 76.0 1.2 77.0 15.2 78.0 52.0 79.0 11.8 80.0 1.4 92.0 1.5 93.0 13.9 94.0 2.8 107.0 2.7 108.0 100.0 109.0 7.9
400 MHz in CDCl3
parameter N acetone-d6
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1H NMR 399.65 MHz C7 H8 O 0.05 ml : 0.5 ml CDCl3 anisole 
Assign. Shift(ppm)
A 7.259 B 6.919 C 6.880 D 3.745
Hz ppm Int.2911.87 7.287 37 2909.42 7.280 190 2908.57 7.278 87 2907.35 7.275 77 2904.54 7.268 48 2902.10 7.262 257 2900.63 7.258 243 2898.32 7.253 51 2895.39 7.245 91 2894.17 7.242 93 2893.31 7.240 238 2890.87 7.234 44 2773.93 6.941 61 2772.83 6.939 114 2771.85 6.936 78 2766.48 6.923 84 2765.50 6.920 194 2764.65 6.918 110 2759.28 6.905 59 2758.18 6.902 111 2757.08 6.899 97 2755.98 6.896 62 2754.64 6.893 243 2753.54 6.890 273 2752.56 6.888 157 2751.34 6.885 86 2747.80 6.876 89 2746.83 6.874 139 2745.73 6.871 247 2744.75 6.868 219 2742.19 6.862 43 1496.70 3.746 1000
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1H NMR 300 MHz C7 H8 O 1.0 M in acetone-d6 anisole Parameter ppm Hz
D(A) 6.904 D(B) 7.259 D(C) 6.901 J(A,A') 2.71 J(A,B) 8.30 J(A,B') 0.40 J(A,C) 1.05 J(A',B) 0.40 J(A',B') 8.30 J(A',C) 1.05 J(B,B') 1.83 J(B,C) 7.40 J(B',C) 7.40 D(D) 3.741 SCOTT,K.N. J.MAGN.RESON. 2, 361 (1970)
Hz ppm Int.2186.08 7.287 82 2184.16 7.281 30 2182.22 7.274 11 2179.61 7.265 50 2178.22 7.261 125 2177.16 7.257 94 2175.71 7.252 29 2175.05 7.250 25 2173.83 7.246 21 2169.93 7.233 110 2167.39 7.225 16 2076.82 6.923 91 2075.69 6.919 163 2072.85 6.909 58 2071.20 6.904 44 2070.01 6.900 124 2069.12 6.897 94 2068.10 6.894 78 2067.17 6.891 110 2066.25 6.887 126 2063.61 6.879 43 2062.62 6.875 42 2061.59 6.872 20 1122.31 3.741 1000
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
