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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
Names and Synonyms:
Chalcone Epoxide
Methanone, phenyl(3-phenyl-2-oxiranyl)-
Propiophenone, 2,3-epoxy-3-phenyl-
Methanone, phenyl(3-phenyloxiranyl)-
Phenyl(3-phenyl-2-oxiranyl)methanone
2,3-Epoxy-3-phenylpropiophenone
Chalcone epoxide
1,3-Diphenyl-2,3-epoxy-1-propanone
2,3-Epoxy-1,3-diphenyl-1-propanone
Epoxybenzalacetophenone
Chalcone oxide
1-Benzoyl-2-phenyloxirane
NSC 10919
Phenyl(3-phenyloxiran-2-yl)methanone
2-Benzoyl-3-phenyloxirane
Identifiers:
SMILES:
O=C(c1ccccc1)C1OC1c1ccccc1
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
Key Properties
Melting Point
86.5-87.5 °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 | 224.26 g/mol | CAS Common Chemistry |
| 224.259 g/mol | RDKit | |
| 224.083729624 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 |
| Molar Refractivity | 64.82850000000003 | RDKit |
