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Phenobarbital
CAS: 50-06-6 | C12H12N2O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
50-06-6
Molecular Formula:
C12H12N2O3
Molecular Mass:
232.24 g/mol
Names and Synonyms:
Phenobarbital
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-phenyl-
Barbituric acid, 5-ethyl-5-phenyl-
5-Ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
Adonal
Agrypnal
Amylofene
Barbenyl
Barbiphenyl
Barbipil
Barbita
Barbivis
Blu-phen
Dormiral
Doscalun
Duneryl
Eskabarb
5-Ethyl-5-phenylbarbituric acid
Etilfen
Euneryl
Fenemal
Gardenal
Gardepanyl
Lepinal
Liquital
Lixophen
Luminal
Neurobarb
Noptil
Nunol
Phenemal
Phenobarbital
Phenobarbitone
Phenoluric
Phenonyl
Phenylethylbarbituric acid
5-Phenyl-5-ethylbarbituric acid
Phenylethylmalonylurea
Phob
Somonal
Stental Extentabs
Teolaxin
Triphenatol
Versomnal
Sevenal
Phenobarbituric acid
Lepinaletten
Lubergal
Phenyral
Cratecil
Hysteps
Phenaemal
Sedonal
Sedophen
Phenobar
Talpheno
Solfoton
NSC 128143
NSC 9848
Fenemal recip
Luminalum
5-Ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
Identifiers:
SMILES:
CCC1(c2ccccc2)C(O)=NC(=O)N=C1O
InChI:
InChI=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)
Key Properties
Melting Point
174-178 °C
CAS Common Chemistry
Density
0.70 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.24 g/mol | CAS Common Chemistry |
| 232.23899999999995 g/mol | RDKit | |
| 232.084792244 g/mol | RDKit | |
| Density | 0.70 g/cm³ | CAS Common Chemistry |
| 0.7 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1NC(=O)C(C(=O)N1)(C=2C=CC=CC2)CC | CAS Common Chemistry |
| InChI | InChI=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) | CAS Common Chemistry |
| InChI Key | InChIKey=DDBREPKUVSBGFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-178 °C | CAS Common Chemistry |
| Name | Phenobarbital | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.25 Ų | RDKit |
| LogP | 2.3810000000000002 | RDKit |
| Molar Refractivity | 63.93460000000002 | RDKit |
