2-Fluorobenzotrifluoride (392-85-8)IR
Product Name2-Fluorobenzotrifluoride
CAS392-85-8
Molecular FormulaC7H4F4
Molecular Weight164.1
InChIInChI=1S/C7H4F4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
InChIKey BGVGHYOIWIALFF-UHFFFAOYSA-N
SmilesC1(F)=CC=CC=C1C(F)(F)F
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MassMS-KW-0411 alpha,alpha,alpha,2-tetrafluorotoluene C7H4F4 (Mass of molecular ion: 164)
Source Temperature: 240 °C Sample Temperature: 150 °C Reservoir, 75 eV
31.0 2.0 37.0 1.1 38.0 1.3 39.0 1.4 50.0 5.2 51.0 3.1 57.0 2.6 61.0 1.0 62.0 2.0 63.0 3.2 68.0 2.9 69.0 7.6 72.0 1.2 72.5 2.9 74.0 3.2 75.0 13.2 76.0 1.2 81.0 1.0 82.0 2.9 88.0 2.5 93.0 2.6 94.0 3.0 95.0 8.9 99.0 2.0 113.0 3.1 114.0 45.1 115.0 3.0 119.0 1.0 125.0 3.2 143.0 3.0 144.0 2.3 145.0 69.4 146.0 5.3 163.0 28.9 164.0 100.0 165.0 7.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C7H4F4 0.05 ml : 0.5 ml CDCl3 alpha,alpha,alpha,2-tetrafluorotoluene 
Assign. Shift(ppm)
A 7.593 B 7.529 C 7.227 D 7.174
Hz ppm Int.3043.46 7.613 389 3042.73 7.611 411 3035.65 7.594 776 3035.04 7.592 769 3028.45 7.576 416 3027.71 7.574 440 3021.37 7.558 213 3020.76 7.556 225 3019.66 7.554 214 3015.75 7.544 257 3013.80 7.539 453 3013.19 7.538 477 3012.46 7.536 434 3011.36 7.533 406 3008.06 7.525 443 3007.33 7.523 430 3006.23 7.520 455 3005.62 7.519 458 3003.67 7.514 270 3000.37 7.505 255 2999.88 7.504 262 2998.66 7.501 237 2896.12 7.245 611 2893.32 7.238 205 2888.43 7.225 1000 2880.74 7.206 512 2876.96 7.197 592 2867.44 7.173 653 2858.04 7.149 504
in CDCl3
