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Molecule
Chalcone Epoxide
CAS: 5411-12-1 · C15H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5411-12-1
- Molecular Formula
- C15H12O2
- Molecular Mass
- 224.26 g/mol
Identifiers
CAS Registry Number
5411-12-1
SMILES
O=C(c1ccccc1)C1OC1c1ccccc1
InChI Key
UQGMJZQVDNZRKT-UHFFFAOYSA-N
InChI
InChI=1S/C15H12O2/c16-13(11-7-3-1-4-8-11)15-14(17-15)12-9-5-2-6-10-12/h1-10,14-15H
Names and Synonyms
- Chalcone Epoxide Common Name
- Methanone, phenyl(3-phenyl-2-oxiranyl)- Synonym
- Propiophenone, 2,3-epoxy-3-phenyl- Synonym
- Methanone, phenyl(3-phenyloxiranyl)- Synonym
- Phenyl(3-phenyl-2-oxiranyl)methanone Synonym
- 2,3-Epoxy-3-phenylpropiophenone Synonym
- Chalcone epoxide Synonym
- 1,3-Diphenyl-2,3-epoxy-1-propanone Synonym
- 2,3-Epoxy-1,3-diphenyl-1-propanone Synonym
- Epoxybenzalacetophenone Synonym
- Chalcone oxide Synonym
- 1-Benzoyl-2-phenyloxirane Synonym
- NSC 10919 Synonym
- Phenyl(3-phenyloxiran-2-yl)methanone Synonym
- 2-Benzoyl-3-phenyloxirane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.26 g/mol | CAS Common Chemistry |
| 224.259 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2OC2C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O2/c16-13(11-7-3-1-4-8-11)15-14(17-15)12-9-5-2-6-10-12/h1-10,14-15H | CAS Common Chemistry |
| InChI Key | InChIKey=UQGMJZQVDNZRKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86.5-87.5 °C | CAS Common Chemistry |
| Name | Chalcone epoxide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.6 Ų | RDKit |
| LogP | 3.009400000000001 | RDKit |
| 3.0094 | RDKit | |
| Molar Refractivity | 64.82850000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 224.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 224.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O2.
