3-Fluorophenylacetonitrile(501-00-8) 1H NMR
Product Name3-Fluorophenylacetonitrile
CAS501-00-8
Molecular FormulaC8H6FN
Molecular Weight135.14
InChIInChI=1S/C8H6FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
InChIKey DEJPYROXSVVWIE-UHFFFAOYSA-N
SmilesC1(CC#N)=CC=CC(F)=C1
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MassMS-NW-9439 m-fluorophenylacetonitrile C8H6FN (Mass of molecular ion: 135)
Source Temperature: 250 °C Sample Temperature: 160 °C Reservoir, 75 eV
31.0 1.3 38.0 1.4 39.0 2.8 50.0 3.3 51.0 2.5 57.0 6.4 61.0 1.5 62.0 2.7 63.0 3.5 64.0 1.3 67.5 2.3 68.0 1.7 69.0 1.9 74.0 1.8 75.0 6.0 76.0 1.2 81.0 3.7 82.0 1.9 83.0 4.3 87.0 1.4 88.0 2.1 89.0 2.0 94.0 1.0 95.0 4.1 106.0 1.4 107.0 28.6 108.0 50.4 109.0 10.3 114.0 1.3 115.0 15.9 116.0 2.6 132.0 1.0 134.0 48.0 135.0 100.0 136.0 8.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H6 F N 0.05 ml : 0.5 ml CDCl3 m-fluorophenylacetonitrile 
Assign. Shift(ppm)
A 7.330 B 7.106 C 7.04 D 7.01 E 3.735
Hz ppm Int.2942.02 7.362 106 2936.04 7.347 110 2933.96 7.342 211 2927.98 7.327 212 2926.15 7.322 143 2920.29 7.308 131 2844.73 7.119 184 2843.75 7.116 226 2843.02 7.114 237 2842.29 7.112 182 2837.04 7.099 153 2836.06 7.097 189 2835.33 7.095 207 2834.59 7.093 159 2817.75 7.051 93 2815.92 7.046 179 2815.19 7.045 169 2814.45 7.043 143 2814.09 7.042 143 2813.48 7.040 124 2812.62 7.038 119 2812.01 7.037 141 2811.52 7.035 137 2808.96 7.029 127 2808.47 7.028 124 2806.52 7.023 184 2805.79 7.021 177 2803.96 7.017 254 2803.47 7.015 253 2801.27 7.010 123 2800.90 7.009 127 2795.29 6.995 100 2794.80 6.994 99 2792.72 6.988 73 2792.24 6.987 70 1492.80 3.736 1000
in CDCl3
