3-Hydroxybenzoic acid(99-06-9) IR2
Product Name3-Hydroxybenzoic acid
CAS99-06-9
Molecular FormulaC7H6O3
Molecular Weight138.12
InChIInChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
InChIKey IJFXRHURBJZNAO-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=CC(O)=C1
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MassMS-NW-9310 m-hydroxybenzoic acid C7H6O3 (Mass of molecular ion: 138)
Source Temperature: 160 °C Sample Temperature: 100 °C Direct, 75 eV
17.0 1.2 18.0 6.6 27.0 1.6 28.0 1.0 37.0 1.4 38.0 3.2 39.0 13.5 40.0 1.4 45.0 1.1 46.0 1.6 50.0 1.7 51.0 1.2 53.0 3.7 55.0 3.7 60.5 1.1 61.0 1.2 62.0 2.4 63.0 5.7 64.0 3.8 65.0 20.0 66.0 2.8 81.0 2.2 92.0 3.7 93.0 36.3 94.0 2.7 110.0 2.0 120.0 2.3 121.0 86.5 122.0 6.7 138.0 100.0 139.0 8.2
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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1H NMR 89.56 MHz C7 H6 O3 0.043 g : 0.5 ml DMSO-d6 m-hydroxybenzoic acid 
Assign. Shift(ppm)
A *1 12.5 B *1 10.0 C 7.41 D 7.40 E 7.35 F 7.035
Hz ppm Int.671.55 7.499 39 670.01 7.482 80 669.67 7.478 84 668.13 7.461 107 666.76 7.445 26 663.09 7.404 1000 661.04 7.381 823 654.11 7.304 335 653.09 7.293 196 647.11 7.226 118 646.08 7.214 123 634.72 7.088 211 632.84 7.067 276 632.24 7.060 208 630.19 7.037 180 627.28 7.005 123 625.40 6.984 146 622.92 6.956 94
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1H NMR 399.65 MHz C7 H6 O3 0.038 g : 0.5 ml DMSO-d6 m-hydroxybenzoic acid Assign. Shift(ppm)
A 12.9 B 9.8 C 7.420 D 7.390 E 7.314 F 7.032
Hz ppm Int.5144.59 12.873 42 3911.52 9.788 45 2971.33 7.435 333 2970.23 7.433 553 2969.13 7.430 426 2963.82 7.417 465 2962.72 7.414 785 2961.44 7.411 577 2955.57 7.396 780 2953.19 7.390 846 2951.54 7.386 604 2946.42 7.373 32 2945.50 7.371 31 2945.13 7.370 31 2944.40 7.368 30 2934.88 7.344 37 2930.48 7.333 616 2926.82 7.324 67 2922.79 7.314 1000 2918.21 7.302 57 2917.84 7.301 58 2914.91 7.294 536 2816.00 7.047 430 2815.09 7.044 499 2813.44 7.040 441 2812.52 7.038 451 2807.94 7.026 391 2807.03 7.024 418 2805.56 7.021 399 2804.46 7.018 376
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
