3-Hydroxyphenylacetic acid(621-37-4) MS
Product Name3-Hydroxyphenylacetic acid
CAS621-37-4
Molecular FormulaC8H8O3
Molecular Weight152.15
InChIInChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
InChIKey FVMDYYGIDFPZAX-UHFFFAOYSA-N
SmilesC1(CC(O)=O)=CC=CC(O)=C1
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MassMS-NW-2403 m-hydroxyphenylacetic acid C8H8O3 (Mass of molecular ion: 152)
Source Temperature: 190 °C Sample Temperature: 130 °C Direct, 75 eV
18.0 2.7 27.0 3.7 28.0 1.2 29.0 1.1 38.0 2.3 39.0 8.1 41.0 1.1 45.0 2.1 50.0 2.9 51.0 6.9 52.0 3.5 53.0 4.6 55.0 2.8 62.0 1.5 63.0 2.7 65.0 1.2 67.0 1.0 77.0 23.7 78.0 6.7 79.0 9.2 80.0 2.5 81.0 1.5 90.0 2.7 95.0 1.3 105.0 1.8 106.0 1.4 107.0 100.0 108.0 19.8 109.0 1.4 124.0 1.3 134.0 1.4 152.0 52.2 153.0 4.6
400 MHz in DMSO-d6
90 MHz in D2O
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1H NMR 399.65 MHz C8 H8 O3 0.037 g : 0.5 ml DMSO-d6 m-hydroxyphenylacetic acid 
Assign. Shift(ppm)
A *1 12. B *1 9.4 C 7.091 D 6.68 E 6.67 F 6.65 G 3.456 90MHZ : HSP-05-546 IN D2O
Hz ppm Int.2842.00 7.112 170 2834.31 7.092 318 2826.40 7.073 191 2671.48 6.685 279 2669.13 6.679 395 2668.27 6.677 342 2661.44 6.660 303 2660.58 6.658 336 2659.30 6.655 269 2653.53 6.640 156 2652.67 6.638 151 2651.18 6.634 138 2650.11 6.632 121 1415.02 3.541 40 1406.25 3.519 43 1405.61 3.518 42 1405.19 3.517 42 1404.55 3.515 42 1402.84 3.511 42 1398.56 3.500 42 1397.71 3.498 42 1394.29 3.489 44 1392.58 3.485 41 1381.47 3.457 1000 1367.79 3.423 33 1367.15 3.421 33 1366.08 3.419 32 1365.23 3.417 31 1364.37 3.414 30 1363.95 3.413 30
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1H NMR 89.56 MHz C8 H8 O3 0.025 g : 0.5 ml D2O m-hydroxyphenylacetic acid Assign. Shift(ppm)
A 7.30 B 6.97 to 6.80 D 3.652 THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.661.81 7.390 82 656.19 7.327 66 656.06 7.326 66 654.88 7.313 84 653.06 7.292 160 647.94 7.235 70 645.69 7.210 198 622.31 6.949 198 620.38 6.927 341 618.38 6.905 409 617.25 6.893 366 615.00 6.867 387 613.88 6.855 401 612.44 6.839 223 611.00 6.823 159 327.13 3.653 1000
in D2O
in DMSO-d6
KBr disc
nujol mull
