Phenobarbital(50-06-6) 1H NMR
Product NamePhenobarbital
CAS50-06-6
Molecular FormulaC12H12N2O3
Molecular Weight232.24
InChIInChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
InChIKey DDBREPKUVSBGFI-UHFFFAOYSA-N
SmilesC1(=O)NC(=O)C(CC)(C2=CC=CC=C2)C(=O)N1
-
MassMS-IW-3283 5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione C12H12N2O3 (Mass of molecular ion: 232)
Source Temperature: 150 °C Sample Temperature: 110 °C Direct, 75 eV
27.0 1.0 28.0 1.0 29.0 1.1 39.0 2.8 50.0 1.4 51.0 5.3 51.5 4.1 52.0 1.3 57.5 2.0 58.0 4.8 62.0 1.0 63.0 3.0 65.0 1.8 65.5 2.0 70.0 1.3 73.0 1.4 76.0 1.3 77.0 6.8 78.0 3.6 89.0 4.4 90.0 2.6 91.0 6.0 92.0 1.0 102.0 1.7 103.0 7.2 104.0 5.4 105.0 3.6 115.0 8.0 116.0 2.9 117.0 17.7 118.0 11.7 119.0 1.2 131.0 1.3 132.0 2.8 133.0 3.9 143.0 3.5 144.0 3.9 146.0 11.4 147.0 1.5 160.0 4.4 161.0 14.7 162.0 2.0 172.0 1.0 174.0 5.5 175.0 1.1 176.0 2.1 187.0 1.3 189.0 4.0 203.0 2.4 204.0 100.0 205.0 11.8 206.0 1.2 215.0 1.4 217.0 3.7 232.0 33.0 233.0 4.6
400 MHz in CDCl3
-
1H NMR 399.65 MHz C12 H12 N2 O3 saturated in CDCl3 5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione 
Assign. Shift(ppm)
A 8.79 B 7.36 C 2.488 D 0.995
Hz ppm Int.3511.84 8.788 79 2948.00 7.377 32 2946.41 7.373 110 2944.58 7.368 188 2941.41 7.360 1000 2939.33 7.355 186 2938.35 7.353 177 2936.16 7.347 102 2934.45 7.343 71 2932.74 7.339 53 2929.93 7.332 41 1005.62 2.517 55 998.29 2.498 190 991.09 2.480 196 983.76 2.462 63 405.15 1.014 233 397.95 0.996 529 390.63 0.978 226
in CDCl3
KBr disc
nujol mull
