3-Chloromethyl-benzotrifluoride(705-29-3) MS
Product Name3-Chloromethyl-benzotrifluoride
CAS705-29-3
Molecular FormulaC8H6ClF3
Molecular Weight194.58
InChIInChI=1S/C8H6ClF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2
InChIKey XGASTRVQNVVYIZ-UHFFFAOYSA-N
SmilesC1(CCl)=CC=CC(C(F)(F)F)=C1
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MassMS-NW-7793 alpha'-chloro-alpha,alpha,alpha-trifluoro-m-xylene C8H6ClF3 (Mass of molecular ion: 194)
Source Temperature: 240 °C Sample Temperature: 150 °C Reservoir, 75 eV
38.0 1.3 39.0 3.2 50.0 1.8 51.0 2.0 57.0 1.2 62.0 2.3 63.0 4.6 64.0 1.0 69.0 2.1 70.0 2.3 75.0 1.6 83.0 1.6 87.0 1.4 88.0 1.0 89.0 4.5 90.0 1.6 99.0 1.1 107.0 1.6 108.0 1.4 109.0 13.3 110.0 1.0 119.0 4.9 125.0 2.7 127.0 1.1 138.0 1.6 139.0 2.3 140.0 2.0 158.0 2.5 159.0 100.0 160.0 9.0 175.0 4.1 177.0 1.4 193.0 1.8 194.0 19.0 195.0 2.3 196.0 6.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H6 Cl F3 0.05 ml : 0.5 ml CDCl3 alpha'-chloro-alpha,alpha,alpha-trifluoro-m-xylene 
Assign. Shift(ppm)
A 7.641 B 7.56 C 7.457 D 4.585
Hz ppm Int.3054.08 7.642 254 3040.28 7.608 28 3032.10 7.587 41 3025.88 7.572 141 3023.80 7.567 140 3023.19 7.565 139 3022.58 7.564 142 3021.97 7.562 146 3021.48 7.561 140 3020.75 7.559 136 3018.43 7.553 187 3015.87 7.547 197 3015.38 7.546 191 3014.77 7.544 182 3014.16 7.543 188 2992.19 7.488 32 2986.45 7.473 168 2978.76 7.454 197 2970.95 7.434 79 1832.52 4.586 1000
in CDCl3
liquid film
4880 A,200 M,liquid
