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Molecule
5,7-Dihydroxychromone
CAS: 31721-94-5 · C9H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31721-94-5
- Molecular Formula
- C9H6O4
- Molecular Mass
- 178.14 g/mol
Identifiers
CAS Registry Number
31721-94-5
SMILES
O=c1ccoc2cc(O)cc(O)c12
InChI Key
NYCXYKOXLNBYID-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H
Names and Synonyms
- 5,7-Dihydroxychromone Systematic Name
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy- Synonym
- Chromone, 5,7-dihydroxy- Synonym
- 5,7-Dihydroxy-4H-1-benzopyran-4-one Synonym
- 5,7-Dihydroxychromone Synonym
- 5,7-Dihydroxy-4-chromone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.14 g/mol | CAS Common Chemistry |
| 178.143 g/mol | RDKit | |
| Canonical SMILES | O=C1C=COC=2C=C(O)C=C(O)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H | CAS Common Chemistry |
| InChI Key | InChIKey=NYCXYKOXLNBYID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 272-273 °C | CAS Common Chemistry |
| Name | 5,7-Dihydroxychromone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.67 Ų | RDKit |
| LogP | 1.2042 | RDKit |
| Molar Refractivity | 45.81360000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 178.026608672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 178.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6O4.
