3-CHLORO-4-HYDROXYPHENYLACETIC ACID(33697-81-3) Raman
Product Name3-CHLORO-4-HYDROXYPHENYLACETIC ACID
CAS33697-81-3
Molecular FormulaC8H7ClO3
Molecular Weight186.59
InChIInChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
InChIKey IYTUKSIOQKTZEG-UHFFFAOYSA-N
SmilesC1(CC(O)=O)=CC=C(O)C(Cl)=C1
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MassMS-IW-0850 3-chloro-4-hydroxyphenylacetic acid C8H7ClO3 (Mass of molecular ion: 186)
Source Temperature: 170 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 2.2 50.0 1.1 51.0 8.1 52.0 1.1 53.0 1.2 77.0 18.1 78.0 2.1 105.0 5.7 107.0 2.5 141.0 100.0 142.0 8.1 143.0 33.3 144.0 2.6 186.0 34.6 187.0 3.2 188.0 11.4 189.0 1.0
400 MHz in CDCl3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H7 Cl O3 saturated in CDCl3 3-chloro-4-hydroxyphenylacetic acid 
Assign. Shift(ppm)
A 7.26 B 7.088 C 6.976 D 7.0 E 3.563
Hz ppm Int.2902.71 7.264 329 2900.63 7.258 312 2838.87 7.104 134 2836.67 7.098 124 2830.44 7.083 188 2828.37 7.078 178 2791.50 6.985 432 2783.08 6.964 307 1424.19 3.564 1000
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1H NMR 399.65 MHz C8 H7 Cl O3 0.040 g : 0.5 ml DMSO-d6 3-chloro-4-hydroxyphenylacetic acid Assign. Shift(ppm)
A 11. B 10. C 7.228 D 7.017 E 6.917 F 3.469
Hz ppm Int.2890.00 7.232 385 2887.99 7.227 386 2810.51 7.033 170 2808.31 7.027 158 2802.26 7.012 238 2800.07 7.007 228 2772.04 6.937 22 2768.01 6.927 475 2763.80 6.916 29 2759.59 6.906 336 1386.57 3.470 1000 1374.48 3.440 21
in CDCl3
in DMSO-d6
KBr disc
nujol mull
