Phenylbutazone(50-33-9) IR2
Product NamePhenylbutazone
CAS50-33-9
Molecular FormulaC19H20N2O2
Molecular Weight308.37
InChIInChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
InChIKey VYMDGNCVAMGZFE-UHFFFAOYSA-N
SmilesN1(C2=CC=CC=C2)C(=O)C(CCCC)C(=O)N1C1=CC=CC=C1
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MassMS-NW-8538 4-butyl-1,2-diphenyl-3,5-pyrazolidinedione C19H20N2O2 (Mass of molecular ion: 308)
Source Temperature: 200 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 2.2 27.0 4.5 28.0 1.9 29.0 3.5 39.0 3.7 41.0 6.8 42.0 2.5 50.0 1.0 51.0 8.1 52.0 1.1 55.0 9.0 57.0 4.4 63.0 1.5 64.0 4.7 65.0 3.6 69.0 2.6 76.0 1.2 77.0 75.2 78.0 5.8 81.0 1.1 91.0 8.1 92.0 2.1 93.0 13.1 94.0 1.6 104.0 2.5 105.0 16.5 106.0 1.6 118.0 1.6 119.0 4.8 120.0 1.0 125.0 3.9 132.0 1.1 146.0 1.6 152.0 3.0 153.0 2.2 154.0 1.1 160.0 2.0 174.0 1.8 182.0 3.4 183.0 100.0 184.0 38.3 185.0 4.4 211.0 1.1 251.0 1.3 252.0 15.1 253.0 2.9 265.0 2.5 308.0 63.5 309.0 13.9 310.0 1.7
400 MHz in CDCl3
in CDCl3
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1H NMR 399.65 MHz C19 H20 N2 O2 0.040 g : 0.5 ml CDCl3 4-butyl-1,2-diphenyl-3,5-pyrazolidinedione 
Assign. Shift(ppm)
A 7.33 to 7.300 B 7.176 C 3.389 D 2.083 E 1.487 F 1.368 G 0.900
Hz ppm Int.2934.33 7.343 52 2933.11 7.340 51 2929.57 7.331 79 2928.47 7.328 80 2924.44 7.318 1000 2920.78 7.309 558 2919.92 7.307 511 2913.70 7.291 31 2910.77 7.284 33 2910.28 7.283 33 2874.76 7.194 69 2871.58 7.186 80 2871.09 7.185 79 2869.75 7.181 78 2867.43 7.175 69 2866.09 7.172 107 2864.62 7.168 48 2862.55 7.163 68 2861.57 7.161 52 2860.84 7.159 45 2857.54 7.151 35 1360.35 3.404 56 1354.61 3.390 119 1348.88 3.376 56 843.02 2.110 48 837.28 2.096 70 835.21 2.090 47 831.67 2.081 45 831.30 2.081 45 829.59 2.076 47 826.90 2.070 68 821.04 2.055 51 602.78 1.509 43 600.22 1.502 35 597.53 1.496 38 594.12 1.487 57 589.97 1.477 41 586.79 1.469 53 583.98 1.462 32 556.15 1.392 57 548.83 1.374 79 541.26 1.355 71 533.94 1.337 41 366.82 0.918 183 359.50 0.900 352 352.29 0.882 154
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in CDCl3
KBr disc
nujol mull
