4-Hydroxybenzoic acid(99-96-7) MS
Product Name4-Hydroxybenzoic acid
CAS99-96-7
Molecular FormulaC7H6O3
Molecular Weight138.12
InChIInChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
InChIKey FJKROLUGYXJWQN-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(O)C=C1
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MassMS-NW-2002 p-hydroxybenzoic acid C7H6O3 (Mass of molecular ion: 138)
Source Temperature: 200 °C Sample Temperature: 160 °C Direct, 75 eV
18.0 1.2 27.0 2.3 28.0 2.2 29.0 1.2 31.0 1.0 37.0 2.4 38.0 4.3 39.0 16.7 40.0 1.3 45.0 1.5 46.0 1.6 50.0 2.4 51.0 1.6 53.0 3.6 55.0 4.7 60.5 1.1 61.0 1.6 62.0 3.0 63.0 6.0 64.0 2.7 65.0 21.9 66.0 2.1 74.0 1.3 81.0 2.2 92.0 2.0 93.0 24.5 94.0 2.3 110.0 1.4 121.0 100.0 122.0 7.9 138.0 89.9 139.0 7.1
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C7 H6 O3 0.047 g : 0.5 ml DMSO-d6 p-hydroxybenzoic acid 
Assign. Shift(ppm)
A *1 12.4 B *1 10.2 C 7.80 D 6.84
Hz ppm Int.913.71 10.203 36 705.90 7.882 86 703.16 7.852 850 701.11 7.829 237 698.97 7.805 45 698.38 7.798 46 696.41 7.776 256 694.27 7.753 956 691.63 7.723 117 618.65 6.908 109 615.92 6.878 1000 613.87 6.855 266 611.82 6.832 49 611.22 6.825 38 610.71 6.820 39 609.17 6.802 220 607.03 6.778 763 604.38 6.749 97
in D2O
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
OXIDATION WITH CERIC SULPHATE IN H2SO4
