Benzotrifluoride(98-08-8) 1H NMR
Product NameBenzotrifluoride
CAS98-08-8
Molecular FormulaC7H5F3
Molecular Weight146.11
InChIInChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
InChIKey GETTZEONDQJALK-UHFFFAOYSA-N
SmilesC1(C(F)(F)F)=CC=CC=C1
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MassMS-NW-0161 benzylidyne trifluoride C7H5F3 (Mass of molecular ion: 146)
Source Temperature: 230 °C Sample Temperature: 80 °C Reservoir, 75 eV
26.0 1.4 27.0 2.3 31.0 2.7 37.0 2.8 38.0 4.1 39.0 4.9 49.0 2.3 50.0 18.7 51.0 25.9 52.0 2.0 57.0 2.5 61.0 1.5 62.0 1.8 63.0 2.3 63.5 2.1 68.0 1.0 69.0 7.4 70.0 2.9 73.0 2.4 74.0 8.1 75.0 10.6 76.0 3.8 77.0 19.9 78.0 1.4 81.0 1.6 88.0 1.3 91.0 1.0 95.0 4.5 96.0 48.8 97.0 3.2 99.0 3.7 100.0 1.4 101.0 2.1 107.0 2.3 119.0 1.3 125.0 6.1 126.0 5.0 127.0 57.6 128.0 4.6 145.0 36.3 146.0 100.0 147.0 7.8
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H5 F3 0.04 ml : 0.5 ml CDCl3 benzylidyne trifluoride 
Assign. Shift(ppm)
A 7.74 to 7.30
Hz ppm Int.687.88 7.681 157 685.88 7.659 199 683.50 7.632 162 682.75 7.624 210 681.31 7.608 345 680.69 7.601 358 677.75 7.568 619 677.13 7.561 557 676.06 7.549 429 675.19 7.539 411 674.75 7.535 426 672.81 7.513 946 672.00 7.504 1000 671.06 7.493 758 669.88 7.480 830 667.13 7.449 226 665.75 7.434 184 664.75 7.423 244 664.31 7.418 237 661.88 7.391 81 660.44 7.375 56 659.50 7.364 52 658.94 7.358 40 656.06 7.326 37
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
