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3-(Trifluoromethyl)anisole(454-90-0) MS
Product Name3-(Trifluoromethyl)anisole
CAS454-90-0
Molecular FormulaC8H7F3O
Molecular Weight176.14
InChIInChI=1S/C8H7F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-5H,1H3
InChIKey XHONYVFDZSPELQ-UHFFFAOYSA-N
SmilesC1(OC)=CC=CC(C(F)(F)F)=C1
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MassMS-IW-1305 m-(trifluoromethyl)anisole C8H7F3O (Mass of molecular ion: 176)
Source Temperature: 230 °C Sample Temperature: 160 °C Reservoir, 75 eV
15.0 1.1 31.0 1.6 38.0 2.6 39.0 3.1 50.0 4.4 51.0 2.3 57.0 4.0 62.0 2.1 63.0 8.9 64.0 2.9 69.0 2.3 74.0 2.1 75.0 6.3 76.0 1.4 77.0 4.1 79.0 7.3 81.0 1.1 83.0 11.1 88.0 1.9 92.0 1.0 95.0 5.0 96.0 11.8 97.0 1.1 99.0 1.1 107.0 2.5 113.0 18.1 114.0 6.9 125.0 2.9 126.0 4.3 127.0 11.8 128.0 1.0 132.0 4.4 133.0 35.5 134.0 2.7 145.0 23.8 146.0 29.9 147.0 3.7 157.0 12.3 158.0 1.1 161.0 6.3 175.0 3.2 176.0 100.0 177.0 8.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H7 F3 O 0.05 ml : 0.5 ml CDCl3 m-(trifluoromethyl)anisole 
Assign. Shift(ppm)
A 7.347 B 7.185 C 7.118 D 7.039 E 3.796
Hz ppm Int.2945.31 7.370 59 2944.95 7.369 58 2944.46 7.368 53 2937.13 7.350 118 2929.32 7.330 76 2928.83 7.329 76 2876.59 7.198 70 2875.73 7.196 100 2875.00 7.194 114 2874.27 7.192 102 2873.29 7.190 73 2868.90 7.179 55 2867.92 7.177 79 2867.19 7.175 93 2866.46 7.173 84 2865.60 7.171 60 2847.17 7.125 99 2846.56 7.123 100 2844.97 7.119 136 2817.99 7.052 87 2815.80 7.046 76 2809.69 7.031 73 2807.37 7.025 66 1517.33 3.797 1000
liquid film
