Back to Search
Molecule
Oxazolone
CAS: 15646-46-5 · C12H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15646-46-5
- Molecular Formula
- C12H11NO3
- Molecular Mass
- 217.22 g/mol
Identifiers
CAS Registry Number
15646-46-5
SMILES
CCOC=C1N=C(c2ccccc2)OC1=O
InChI Key
SJHPCNCNNSSLPL-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3
Names and Synonyms
- Oxazolone Synonym
- 5(4H)-Oxazolone, 4-(ethoxymethylene)-2-phenyl- Synonym
- 2-Oxazolin-5-one, 4-(ethoxymethylene)-2-phenyl- Synonym
- 4-(Ethoxymethylene)-2-phenyl-5(4H)-oxazolone Synonym
- 2-Phenyl-1-4-heteromethylene-5-oxazolone Synonym
- Oxazolone Synonym
- 2-Phenyl-4-ethoxymethylene-5-oxazolone Synonym
- 2-Phenyl-4-(ethoxymethylene)oxazolone Synonym
- Oxazolone (sensitizing agent) Synonym
- 2-Phenyl-4-(ethoxymethylene)-2-oxazolinone Synonym
- 4-Ethoxymethylene-2-phenyl oxazolone Synonym
- 4-Ethoxymethylene-2-phenyl-5-oxazolone Synonym
- Oxazolone (allergen) Synonym
- 4-Ethoxymethylene-2-phenyl-2-oxazolin-5-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.22 g/mol | CAS Common Chemistry |
| 217.22400000000002 g/mol | RDKit | |
| 217.224 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=NC1=COCC)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SJHPCNCNNSSLPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-96 °C | CAS Common Chemistry |
| Name | Oxazolone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.89 Ų | RDKit |
| LogP | 1.8679 | RDKit |
| Molar Refractivity | 58.78000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 217.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 217.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11NO3.
