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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
Names and Synonyms:
2′,4,4′,6′-Tetrahydroxychalcone
2-Propen-1-one, 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-
Chalcone, 2′,4,4′,6′-tetrahydroxy-
3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-2-propen-1-one
4,2′,4′,6′-Tetrahydroxychalcone
2′,4,4′,6′-Tetrahydroxychalcone
Identifiers:
SMILES:
O=C(C=Cc1ccc(O)cc1)c1c(O)cc(O)cc1O
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
Key Properties
Melting Point
173-174 °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 | 272.26 g/mol | CAS Common Chemistry |
| 272.256 g/mol | RDKit | |
| 272.068473484 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 |
| LogP | 2.4051000000000005 | RDKit |
| Molar Refractivity | 72.9077 | RDKit |
