4-Mercaptophenol(637-89-8) Raman
Product Name4-Mercaptophenol
CAS637-89-8
Molecular FormulaC6H6OS
Molecular Weight126.18
InChIInChI=1S/C6H6OS/c7-5-1-3-6(8)4-2-5/h1-4,7-8H
InChIKey BXAVKNRWVKUTLY-UHFFFAOYSA-N
SmilesC1(O)=CC=C(S)C=C1
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MassMS-NW-9205 p-mercaptophenol C6H6OS (Mass of molecular ion: 126)
Source Temperature: 260 °C Sample Temperature: 150 °C Reservoir, 75 eV
17.0 5.0 18.0 23.5 27.0 3.1 28.0 1.9 37.0 1.3 38.0 2.4 39.0 8.4 40.0 1.0 41.0 1.1 44.0 1.0 45.0 9.4 47.0 1.0 49.0 2.1 50.0 2.6 51.0 2.2 53.0 10.1 54.0 1.6 55.0 4.2 57.0 1.1 58.0 2.0 61.0 1.7 62.0 3.5 63.0 9.2 64.0 2.4 65.0 9.5 66.0 3.0 68.0 1.9 69.0 9.4 70.0 4.2 71.0 4.8 81.0 7.6 82.0 7.3 84.0 7.2 85.0 1.8 93.0 2.0 94.0 4.3 95.0 1.4 96.0 1.7 97.0 53.5 98.0 12.5 99.0 3.4 100.0 2.0 108.0 2.8 111.0 1.2 125.0 14.8 126.0 100.0 127.0 8.1 128.0 7.4 140.0 4.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H6 O S 0.05 ml : 0.5 ml CDCl3 p-mercaptophenol 
Assign. Shift(ppm)
A 7.162 B 6.692 C *1 5.1 D *1 3.4
Hz ppm Int.650.38 7.262 93 649.44 7.252 114 648.50 7.241 122 646.50 7.219 749 644.25 7.194 289 642.94 7.179 84 642.00 7.169 106 640.00 7.147 388 637.69 7.121 1000 635.50 7.096 96 634.75 7.088 160 633.00 7.068 48 608.19 6.791 106 607.63 6.785 82 606.13 6.768 210 603.25 6.736 996 600.94 6.710 341 599.31 6.692 135 596.69 6.663 311 595.06 6.645 326 594.44 6.638 692 591.44 6.604 94
in CDCl3
liquid film
