5-Hydroxyisophthalic acid(618-83-7) MS
Product Name5-Hydroxyisophthalic acid
CAS618-83-7
Molecular FormulaC8H6O5
Molecular Weight182.13
InChIInChI=1S/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
InChIKey QNVNLUSHGRBCLO-UHFFFAOYSA-N
SmilesC1(C(O)=O)=CC(O)=CC(C(O)=O)=C1
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MassMS-IW-3907 5-hydroxyisophthalic acid C8H6O5 (Mass of molecular ion: 182)
Source Temperature: 130 °C Sample Temperature: 130 °C Direct, 75 eV
18.0 3.5 27.0 1.0 38.0 1.6 39.0 3.6 45.0 1.9 51.0 1.2 53.0 4.7 55.0 1.1 61.0 1.5 62.0 3.6 63.0 6.8 64.0 1.9 65.0 1.9 69.0 2.9 74.0 1.7 81.0 11.6 82.0 1.2 91.0 1.5 92.0 2.4 93.0 2.0 108.0 1.1 109.0 3.4 119.0 1.2 121.0 1.7 136.0 1.5 137.0 23.8 138.0 2.3 164.0 1.1 165.0 68.8 166.0 6.5 182.0 100.0 183.0 8.8 184.0 1.4
parameter in DMSO-d6
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1H NMR 300 MHz C8 H6 O5 0.031 g : 0.5 ml DMSO-d6 5-hydroxyisophthalic acid 
Parameter ppm Hz
D(A) 13.2 D(B) 10.2 D(C) 7.976 D(D) 7.562
Hz ppm Int.3960.01 13.200 23 3060.07 10.200 11 2392.78 7.976 500 2268.59 7.562 1000
in DMSO-d6
KBr disc
nujol mull
