1,3-Bis(trifluoromethyl)-benzene(402-31-3) MS
Product Name1,3-Bis(trifluoromethyl)-benzene
CAS402-31-3
Molecular FormulaC8H4F6
Molecular Weight214.11
InChIInChI=1S/C8H4F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
InChIKey SJBBXFLOLUTGCW-UHFFFAOYSA-N
SmilesC1(C(F)(F)F)=CC=CC(C(F)(F)F)=C1
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MassMS-NW-6458 alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-m-xylene C8H4F6 (Mass of molecular ion: 214)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
28.0 1.5 31.0 3.3 37.0 1.4 38.0 2.1 39.0 1.7 50.0 7.7 51.0 3.4 57.0 3.2 62.0 1.5 63.0 1.4 69.0 7.8 74.0 4.7 75.0 12.7 76.0 2.6 81.0 1.6 88.0 2.3 93.0 1.2 94.0 1.4 95.0 9.3 99.0 4.0 100.0 1.0 107.0 1.3 114.0 6.0 119.0 1.8 125.0 8.6 126.0 3.7 143.0 3.0 144.0 5.3 145.0 66.4 146.0 5.3 163.0 6.7 164.0 30.7 165.0 2.6 194.0 2.9 195.0 67.9 196.0 6.3 213.0 9.7 214.0 100.0 215.0 9.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H4 F6 0.05 ml : 0.5 ml CDCl3 alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-m-xylene 
Assign. Shift(ppm)
A 7.890 B 7.817 C 7.632
Hz ppm Int.3153.56 7.891 796 3152.95 7.890 791 3128.54 7.829 856 3128.05 7.827 837 3120.61 7.809 1000 3057.98 7.652 374 3057.25 7.650 362 3050.42 7.633 506 3049.80 7.632 564 3042.24 7.613 260 3041.63 7.611 250
in CDCl3
liquid film
4880 A,200 M,liquid
