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Molecule
4-Hydroxychalcone
CAS: 20426-12-4 · C15H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20426-12-4
- Molecular Formula
- C15H12O2
- Molecular Mass
- 224.26 g/mol
Identifiers
CAS Registry Number
20426-12-4
SMILES
O=C(C=Cc1ccc(O)cc1)c1ccccc1
InChI Key
PWWCDTYUYPOAIU-UHFFFAOYSA-N
InChI
InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H
Names and Synonyms
- 4-Hydroxychalcone Synonym
- 2-Propen-1-one, 3-(4-hydroxyphenyl)-1-phenyl- Synonym
- Chalcone, 4-hydroxy- Synonym
- 3-(4-Hydroxyphenyl)-1-phenyl-2-propen-1-one Synonym
- 4-Hydroxychalcone Synonym
- 4-Hydroxystyryl phenyl ketone Synonym
- (4-Hydroxybenzylidene)acetophenone Synonym
- (4-Hydroxybenzal)acetophenone Synonym
- 1-Phenyl-3-(4-hydroxyphenyl)-2-propen-1-one Synonym
- NSC 60593 Synonym
- p-Hydroxychalcone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.26 g/mol | CAS Common Chemistry |
| 224.25900000000001 g/mol | RDKit | |
| 224.259 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H | CAS Common Chemistry |
| InChI Key | InChIKey=PWWCDTYUYPOAIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183-184 °C | CAS Common Chemistry |
| Name | 4-Hydroxychalcone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.2883000000000013 | RDKit |
| 3.2883 | RDKit | |
| Molar Refractivity | 67.91330000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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.
