4-Mercaptobenzoic acid(1074-36-8) 1H NMR
Product Name4-Mercaptobenzoic acid
CAS1074-36-8
Molecular FormulaC7H6O2S
Molecular Weight154.19
InChIInChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)
InChIKey LMJXSOYPAOSIPZ-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(S)C=C1
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MassMS-KW-0184 p-mercaptobenzoic acid C7H6O2S (Mass of molecular ion: 154)
Source Temperature: 230 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 2.4 28.0 7.1 32.0 1.9 37.0 1.2 38.0 1.9 39.0 6.3 45.0 6.5 50.0 4.7 51.0 3.6 53.0 2.7 54.0 2.8 54.5 2.9 57.0 1.3 58.0 2.6 61.0 1.3 62.0 2.2 63.0 9.9 64.0 1.3 65.0 15.0 66.0 10.0 68.5 1.7 69.0 8.5 71.0 1.0 74.0 2.7 75.0 2.0 76.0 1.4 77.0 2.8 81.0 2.2 82.0 3.4 83.0 1.0 84.0 3.1 97.0 2.3 105.0 1.5 107.0 1.2 108.0 7.4 109.0 34.7 110.0 15.4 111.0 2.8 125.0 2.5 126.0 1.5 136.0 5.5 137.0 61.2 138.0 5.6 139.0 3.2 153.0 4.9 154.0 100.0 155.0 8.9 156.0 5.2
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H6 O2 S 0.039 g : 0.5 ml DMSO-d6 p-mercaptobenzoic acid 
Assign. Shift(ppm)
A 7.974 B 7.657
Hz ppm Int.3202.27 8.013 24 3201.78 8.012 24 3193.24 7.991 200 3191.28 7.986 871 3189.33 7.981 326 3184.45 7.969 379 3182.62 7.964 950 3180.54 7.959 169 3074.95 7.695 25 3074.71 7.694 25 3066.04 7.672 228 3064.09 7.667 1000 3062.13 7.663 338 3057.37 7.651 350 3055.42 7.646 827 3053.47 7.641 141
in DMSO-d6
KBr disk
Nujol
