4-MERCAPTOHYDROCINNAMIC ACID(63545-55-1) IR1
Product Name4-MERCAPTOHYDROCINNAMIC ACID
CAS63545-55-1
Molecular FormulaC9H10O2S
Molecular Weight182.24
InChIInChI=1S/C9H10O2S/c10-9(11)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,12H,3,6H2,(H,10,11)
InChIKey YQWPHBFLHAJVCG-UHFFFAOYSA-N
SmilesC1(CCC(O)=O)=CC=C(S)C=C1
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MassMS-NW-9388 3-(p-mercaptophenyl)propionic acid C9H10O2S (Mass of molecular ion: 182)
Source Temperature: 180 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 3.0 27.0 1.7 28.0 1.0 39.0 4.0 45.0 9.5 50.0 1.6 51.0 3.8 52.0 1.0 53.0 1.1 59.0 1.1 63.0 2.8 65.0 4.0 66.0 1.0 67.0 1.2 68.0 1.2 69.0 3.2 70.0 1.6 71.0 1.2 77.0 9.3 78.0 4.4 79.0 10.2 82.0 1.1 89.0 1.8 91.0 9.2 102.0 1.9 103.0 3.4 104.0 2.9 105.0 1.1 107.0 6.9 108.0 1.2 109.0 1.6 110.0 1.3 121.0 4.4 122.0 2.1 123.0 100.0 124.0 8.7 125.0 5.0 134.0 1.5 135.0 9.7 136.0 7.6 137.0 2.1 163.0 1.1 181.0 1.0 182.0 44.2 183.0 4.9 184.0 2.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C9 H10 O2 S 0.021 g : 0.5 ml CDCl3 3-(p-mercaptophenyl)propionic acid 
Assign. Shift(ppm)
A 11. B 7.208 C 7.080 D 3.406 E 2.896 F 2.645
Hz ppm Int.2885.59 7.221 637 2883.91 7.217 291 2879.18 7.205 303 2877.35 7.200 885 2833.10 7.089 760 2824.86 7.069 580 1361.54 3.407 1000 1170.81 2.930 27 1165.16 2.916 317 1157.68 2.897 632 1149.90 2.878 418 1072.69 2.685 23 1064.30 2.664 533 1059.27 2.651 133 1056.37 2.644 865 1049.04 2.625 391
in CDCl3
KBr disc
nujol mull
