Quinhydrone(106-34-3) IR2
Product NameQuinhydrone
CAS106-34-3
Molecular FormulaC12H10O4
Molecular Weight218.21
InChIInChI=1S/C6H6O2.C6H4O2/c2*7-5-1-2-6(8)4-3-5/h1-4,7-8H;1-4H
InChIKey BDJXVNRFAQSMAA-UHFFFAOYSA-N
SmilesC1(O)C=CC(O)=CC=1.C1(=O)C=CC(=O)C=C1
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MassMS-NW-1781 quinhydrone C6H6O2 C6H4O2 (Mass of molecular ion: 218)
Source Temperature: 180 °C Sample Temperature: 130 °C Direct, 75 eV
18.0 3.8 25.0 3.2 26.0 21.9 27.0 10.4 28.0 3.3 29.0 3.3 31.0 1.0 37.0 2.4 38.0 2.5 39.0 10.8 41.0 1.1 42.0 1.4 43.0 1.0 49.0 1.3 50.0 3.9 51.0 4.0 52.0 9.7 53.0 13.0 54.0 33.9 55.0 14.6 56.0 1.1 61.0 1.8 62.0 2.0 63.0 3.2 64.0 3.1 65.0 1.0 69.0 1.6 80.0 10.2 81.0 19.6 82.0 18.7 108.0 35.0 109.0 6.8 110.0 100.0 111.0 7.0
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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1H NMR 89.56 MHz C6 H6 O2 0.042 g : 0.5 ml DMSO-d6 quinhydrone 
Assign. Shift(ppm)
A 8.58 B 6.864 C 6.568
Hz ppm Int.768.82 8.585 109 614.79 6.865 1000 612.52 6.840 24 588.28 6.569 803
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1H NMR 399.65 MHz C6 H6 O2 0.027 g : 0.5 ml DMSO-d6 quinhydrone Assign. Shift(ppm)
A 8.63 B 6.875 C 6.565
Hz ppm Int.3448.24 8.629 365 2747.56 6.875 1000 2623.78 6.566 796
KBr disc
nujol mull
