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Molecule
2′,4,4′,6′-Tetrahydroxychalcone
CAS: 73692-50-9 · C15H12O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73692-50-9
- Molecular Formula
- C15H12O5
- Molecular Mass
- 272.26 g/mol
Identifiers
CAS Registry Number
73692-50-9
SMILES
O=C(C=Cc1ccc(O)cc1)c1c(O)cc(O)cc1O
InChI Key
YQHMWTPYORBCMF-UHFFFAOYSA-N
InChI
InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H
Names and Synonyms
- 2′,4,4′,6′-Tetrahydroxychalcone Synonym
- 2-Propen-1-one, 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)- Synonym
- Chalcone, 2′,4,4′,6′-tetrahydroxy- Synonym
- 3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-2-propen-1-one Synonym
- 4,2′,4′,6′-Tetrahydroxychalcone Synonym
- 2′,4,4′,6′-Tetrahydroxychalcone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.26 g/mol | CAS Common Chemistry |
| 272.256 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C=C1)C=2C(O)=CC(O)=CC2O | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H | CAS Common Chemistry |
| InChI Key | InChIKey=YQHMWTPYORBCMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173-174 °C | CAS Common Chemistry |
| Name | 2′,4,4′,6′-Tetrahydroxychalcone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| 97.99 Ų | RDKit | |
| LogP | 2.4051000000000005 | RDKit |
| 2.4051 | RDKit | |
| Molar Refractivity | 72.9077 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 272.068473484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 272.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O5.
