3-Chlorophenylacetic acid(1878-65-5) MS
Product Name3-Chlorophenylacetic acid
CAS1878-65-5
Molecular FormulaC8H7ClO2
Molecular Weight170.59
InChIInChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey WFPMUFXQDKMVCO-UHFFFAOYSA-N
SmilesC1(CC(O)=O)=CC=CC(Cl)=C1
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MassMS-NW-7166 m-chlorophenylacetic acid C8H7ClO2 (Mass of molecular ion: 170)
Source Temperature: 210 °C Sample Temperature: 190 °C Reservoir, 75 eV
28.0 1.4 37.0 1.1 38.0 2.3 39.0 7.2 43.0 1.6 44.0 1.7 44.5 2.7 45.0 3.2 50.0 3.7 51.0 4.3 61.0 1.9 62.0 4.9 62.5 2.7 63.0 11.9 64.0 2.5 65.0 3.5 73.0 3.5 74.0 1.3 75.0 2.5 77.0 3.6 79.0 1.0 85.0 1.0 86.0 1.3 87.0 1.3 89.0 22.1 90.0 7.9 91.0 51.6 92.0 4.3 99.0 6.3 101.0 2.2 107.0 2.6 124.0 2.2 125.0 100.0 126.0 10.2 127.0 32.7 128.0 4.0 152.0 2.7 170.0 39.3 171.0 3.9 172.0 13.7 173.0 1.5
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C8 H7 Cl O2 0.053 g : 0.5 ml CDCl3 m-chlorophenylacetic acid 
Assign. Shift(ppm)
A 11. B 7.28 C 7.26 D 7.25 E 7.156 F 3.615 CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.2910.52 7.283 277 2909.23 7.280 314 2907.58 7.276 215 2902.64 7.263 619 2901.36 7.260 396 2899.53 7.256 320 2897.14 7.250 385 2896.23 7.247 303 2889.27 7.230 52 2888.35 7.228 46 2866.56 7.173 36 2863.81 7.166 132 2861.98 7.162 125 2861.61 7.161 114 2860.88 7.159 106 2858.31 7.153 167 2857.40 7.150 121 2855.02 7.144 85 2853.37 7.140 75 1444.63 3.615 1000
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1H NMR 89.56 MHz C8 H7 Cl O2 0.046 g : 0.5 ml CDCl3 m-chlorophenylacetic acid Assign. Shift(ppm)
A 11.55 B 7.33 to 7.05 C 3.611
Hz ppm Int.1033.85 11.544 87 652.92 7.291 570 651.04 7.270 262 650.52 7.264 286 648.90 7.246 468 648.13 7.237 634 647.45 7.230 512 646.08 7.214 240 644.37 7.195 301 642.58 7.175 170 640.61 7.153 97 639.59 7.142 149 637.54 7.119 83 635.66 7.098 43 634.29 7.083 42 633.35 7.072 44 323.51 3.613 1000 317.70 3.548 30 317.27 3.543 27 316.76 3.537 28
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
