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Molecule
Felbamate
CAS: 25451-15-4 · C11H14N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25451-15-4
- Molecular Formula
- C11H14N2O4
- Molecular Mass
- 238.24 g/mol
Identifiers
CAS Registry Number
25451-15-4
SMILES
N=C(O)OCC(COC(=N)O)c1ccccc1
InChI Key
WKGXYQFOCVYPAC-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)
Names and Synonyms
- Felbamate Synonym
- 1,3-Propanediol, 2-phenyl-, 1,3-dicarbamate Synonym
- 1,3-Propanediol, 2-phenyl-, dicarbamate Synonym
- Carbamic acid, 2-phenyltrimethylene ester Synonym
- W 554 Synonym
- Felbamate Synonym
- Felbatol Synonym
- Felbamyl Synonym
- Taloxa Synonym
- ADD 03055 Synonym
- 1,3-Bis(carbamoyloxy)-2-phenylpropane Synonym
- 2-Phenyl-1,3-propanediol dicarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.24 g/mol | CAS Common Chemistry |
| 238.24300000000005 g/mol | RDKit | |
| 238.243 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(C=1C=CC=CC1)COC(=O)N)N | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=WKGXYQFOCVYPAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151.5 °C | CAS Common Chemistry |
| Name | Felbamate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.62000000000002 Ų | RDKit |
| 106.62 Ų | RDKit | |
| LogP | 1.78894 | RDKit |
| 1.7889 | RDKit | |
| Molar Refractivity | 61.79800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 238.095356928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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MW = 238.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2O4.
