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Molecule
Phenobarbital
CAS: 50-06-6 · C12H12N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50-06-6
- Molecular Formula
- C12H12N2O3
- Molecular Mass
- 232.24 g/mol
Identifiers
CAS Registry Number
50-06-6
SMILES
CCC1(c2ccccc2)C(O)=NC(=O)N=C1O
InChI Key
DDBREPKUVSBGFI-UHFFFAOYSA-N
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)
Names and Synonyms
- Phenobarbital Common Name
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-phenyl- Synonym
- Barbituric acid, 5-ethyl-5-phenyl- Synonym
- 5-Ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione Synonym
- Adonal Synonym
- Agrypnal Synonym
- Amylofene Synonym
- Barbenyl Synonym
- Barbiphenyl Synonym
- Barbipil Synonym
- Barbita Synonym
- Barbivis Synonym
- Blu-phen Synonym
- Dormiral Synonym
- Doscalun Synonym
- Duneryl Synonym
- Eskabarb Synonym
- 5-Ethyl-5-phenylbarbituric acid Synonym
- Etilfen Synonym
- Euneryl Synonym
- Fenemal Synonym
- Gardenal Synonym
- Gardepanyl Synonym
- Lepinal Synonym
- Liquital Synonym
- Lixophen Synonym
- Luminal Synonym
- Neurobarb Synonym
- Noptil Synonym
- Nunol Synonym
- Phenemal Synonym
- Phenobarbital Synonym
- Phenobarbitone Synonym
- Phenoluric Synonym
- Phenonyl Synonym
- Phenylethylbarbituric acid Synonym
- 5-Phenyl-5-ethylbarbituric acid Synonym
- Phenylethylmalonylurea Synonym
- Phob Synonym
- Somonal Synonym
- Stental Extentabs Synonym
- Teolaxin Synonym
- Triphenatol Synonym
- Versomnal Synonym
- Sevenal Synonym
- Phenobarbituric acid Synonym
- Lepinaletten Synonym
- Lubergal Synonym
- Phenyral Synonym
- Cratecil Synonym
- Hysteps Synonym
- Phenaemal Synonym
- Sedonal Synonym
- Sedophen Synonym
- Phenobar Synonym
- Talpheno Synonym
- Solfoton Synonym
- NSC 128143 Synonym
- NSC 9848 Synonym
- Fenemal recip Synonym
- Luminalum Synonym
- 5-Ethyl-5-phenyl-1,3-diazinane-2,4,6-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.24 g/mol | CAS Common Chemistry |
| 232.23899999999995 g/mol | RDKit | |
| 232.239 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 |
| 2.381 | RDKit | |
| Molar Refractivity | 63.93460000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 232.084792244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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Quick conversion
MW = 232.24 g/mol; density = 0.700 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2O3.
