2,3,4,5,6-PENTAFLUOROPHENYLACETIC ACID(653-21-4) 1H NMR
Product Name2,3,4,5,6-PENTAFLUOROPHENYLACETIC ACID
CAS653-21-4
Molecular FormulaC8H3F5O2
Molecular Weight226.1
InChIInChI=1S/C8H3F5O2/c9-4-2(1-3(14)15)5(10)7(12)8(13)6(4)11/h1H2,(H,14,15)
InChIKey LGCODSNZJOVMHV-UHFFFAOYSA-N
SmilesC1(CC(O)=O)=C(F)C(F)=C(F)C(F)=C1F
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MassMS-NW-8817 2,3,4,5,6-pentafluorophenylacetic acid C8H3F5O2 (Mass of molecular ion: 226)
Source Temperature: 270 °C Sample Temperature: 150 °C Reservoir, 75 eV
29.0 1.1 31.0 5.1 45.0 9.7 51.0 1.7 62.0 1.0 69.0 4.0 75.0 3.1 80.0 1.5 81.0 4.0 90.5 2.3 93.0 4.5 99.0 2.8 111.0 1.6 112.0 3.6 117.0 2.0 130.0 2.3 131.0 4.2 132.0 7.1 137.0 1.0 143.0 4.7 150.0 2.3 155.0 3.4 161.0 13.0 162.0 14.1 163.0 8.7 178.0 4.8 179.0 1.5 180.0 2.6 181.0 100.0 182.0 14.2 198.0 2.8 206.0 1.3 208.0 1.1 226.0 34.4 227.0 3.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H3 F5 O2 0.048 g : 0.5 ml CDCl3 2,3,4,5,6-pentafluorophenylacetic acid 
Assign. Shift(ppm)
A 11.07 B 3.797
Hz ppm Int.991.63 11.073 304 346.88 3.874 35 346.44 3.869 40 345.48 3.858 53 345.04 3.853 70 341.89 3.818 580 341.31 3.811 645 340.36 3.801 1000 339.77 3.794 975 338.75 3.783 601 338.16 3.776 523 334.64 3.737 47 333.69 3.726 36 333.18 3.721 32
KBr disc
nujol mull
4880 A,200 M,powder
