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Felbamate
CAS: 25451-15-4 | C11H14N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25451-15-4
Molecular Formula:
C11H14N2O4
Molecular Mass:
238.24 g/mol
Names and Synonyms:
Felbamate
1,3-Propanediol, 2-phenyl-, 1,3-dicarbamate
1,3-Propanediol, 2-phenyl-, dicarbamate
Carbamic acid, 2-phenyltrimethylene ester
W 554
Felbamate
Felbatol
Felbamyl
Taloxa
ADD 03055
1,3-Bis(carbamoyloxy)-2-phenylpropane
2-Phenyl-1,3-propanediol dicarbamate
Identifiers:
SMILES:
N=C(O)OCC(COC(=N)O)c1ccccc1
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)
Key Properties
Melting Point
151.5 °C
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 | 238.24 g/mol | CAS Common Chemistry |
| 238.24300000000005 g/mol | RDKit | |
| 238.095356928 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 |
| LogP | 1.78894 | RDKit |
| Molar Refractivity | 61.79800000000002 | RDKit |
