Ketoprofen(22071-15-4) IR1
Product NameKetoprofen
CAS22071-15-4
Molecular FormulaC16H14O3
Molecular Weight254.29
InChIInChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
InChIKey DKYWVDODHFEZIM-UHFFFAOYSA-N
SmilesC(C1C=CC=CC=1)(C1C=CC=C(C(C)C(=O)O)C=1)=O
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MassMS-IW-9316 2-(m-benzoylphenyl)propionic acid C16H14O3 (Mass of molecular ion: 254)
Source Temperature: 140 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 4.2 27.0 1.6 28.0 2.3 39.0 2.2 43.0 2.6 50.0 3.1 51.0 11.9 52.0 1.6 53.0 1.0 63.0 2.1 65.0 1.0 74.0 1.1 75.0 1.6 76.0 3.6 77.0 59.2 78.0 6.8 79.0 1.3 89.0 1.4 91.0 1.4 93.0 1.1 102.0 2.1 103.0 14.5 104.0 6.1 104.5 1.0 105.0 100.0 106.0 7.9 131.0 15.9 132.0 2.6 133.0 1.2 149.0 2.9 152.0 1.5 165.0 2.7 166.0 1.2 177.0 48.3 178.0 7.0 179.0 2.0 180.0 1.1 181.0 14.2 182.0 2.2 194.0 2.8 207.0 1.8 208.0 3.9 209.0 41.7 210.0 12.6 211.0 1.6 236.0 10.8 237.0 2.0 254.0 44.9 255.0 8.3 256.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C16 H14 O3 0.040 g : 0.5 ml CDCl3 2-(m-benzoylphenyl)propionic acid 
Assign. Shift(ppm)
A 7.79 B 7.78 C 7.686 D 7.58 E 7.57 F 7.46 G 7.44 J 3.823 K 1.550
Hz ppm Int.3120.42 7.808 84 3118.59 7.804 376 3117.31 7.801 471 3116.03 7.797 241 3114.38 7.793 253 3112.55 7.789 478 3110.53 7.784 647 3108.89 7.780 473 3077.20 7.700 145 3075.92 7.697 209 3074.45 7.693 148 3069.50 7.681 169 3068.22 7.678 235 3066.76 7.674 167 3037.82 7.602 65 3036.53 7.598 123 3035.25 7.595 76 3031.22 7.585 99 3029.02 7.580 336 3027.19 7.575 248 3025.73 7.571 136 3022.98 7.565 146 3021.70 7.561 267 3020.60 7.559 251 3019.32 7.555 223 3018.03 7.552 150 2992.57 7.488 91 2990.93 7.484 355 2989.46 7.481 168 2983.23 7.465 543 2981.95 7.462 403 2977.37 7.450 118 2975.72 7.446 268 2974.26 7.443 444 2966.56 7.423 159 1538.96 3.851 59 1531.82 3.833 191 1524.68 3.816 194 1517.53 3.798 60 623.32 1.560 1000 616.17 1.542 981
in CDCl3
KBr disc
nujol mull
