Phenobarbital(50-06-6) IR2

Product NamePhenobarbital

CAS 50-06-6

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

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Mass

MS-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

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