2,3,5,6-Tetrafluorophenol(769-39-1) MS
Product Name2,3,5,6-Tetrafluorophenol
CAS769-39-1
Molecular FormulaC6H2F4O
Molecular Weight166.07
InChIInChI=1S/C6H2F4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H
InChIKey PBYIIRLNRCVTMQ-UHFFFAOYSA-N
SmilesC1(O)=C(F)C(F)=CC(F)=C1F
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MassMS-NW-7661 2,3,5,6-tetrafluorophenol C6H2F4O (Mass of molecular ion: 166)
Source Temperature: 260 °C Sample Temperature: 170 °C Reservoir, 75 eV
28.0 3.2 31.0 5.9 37.0 1.7 51.0 2.1 56.0 2.3 68.0 12.2 69.0 7.0 71.0 1.6 74.0 2.4 75.0 5.5 79.0 1.5 80.0 1.8 83.0 3.5 87.0 5.5 88.0 3.0 93.0 3.7 98.0 1.6 99.0 32.4 100.0 1.9 106.0 1.1 117.0 4.9 118.0 62.2 119.0 6.9 137.0 8.3 146.0 1.0 165.0 1.3 166.0 100.0 167.0 6.7
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C6 H2 F4 O 0.044 g : 0.5 ml CDCl3 2,3,5,6-tetrafluorophenol 
Assign. Shift(ppm)
A 6.647 B 5.64
Hz ppm Int.616.06 6.879 30 612.44 6.839 246 610.56 6.818 44 609.25 6.803 57 605.31 6.759 499 602.31 6.726 493 598.19 6.680 313 595.19 6.646 929 592.19 6.613 286 590.69 6.596 95 588.06 6.567 491 585.06 6.533 469 582.44 6.504 35 581.88 6.498 37 580.50 6.482 39 577.94 6.454 231 505.19 5.641 1000
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1H NMR 399.65 MHz C6 H2 F4 O 0.05 ml : 0.5 ml CDCl3 2,3,5,6-tetrafluorophenol Assign. Shift(ppm)
A 6.642
Hz ppm Int.2671.63 6.685 271 2668.95 6.679 35 2667.60 6.675 47 2664.43 6.667 540 2661.38 6.660 538 2657.35 6.650 324 2654.30 6.642 1000 2651.25 6.634 299 2647.22 6.624 522 2644.17 6.617 500 2640.26 6.607 31 2639.65 6.605 29 2636.96 6.599 255
in CDCl3
KBr disc
