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Molecule
2,6-Dihydroxyanthraquinone
CAS: 84-60-6 · C14H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84-60-6
- Molecular Formula
- C14H8O4
- Molecular Mass
- 240.21 g/mol
Identifiers
CAS Registry Number
84-60-6
SMILES
O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21
InChI Key
APAJFZPFBHMFQR-UHFFFAOYSA-N
InChI
InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H
Names and Synonyms
- 2,6-Dihydroxyanthraquinone Synonym
- 9,10-Anthracenedione, 2,6-dihydroxy- Synonym
- Anthraflavic acid Synonym
- Anthraquinone, 2,6-dihydroxy- Synonym
- 2,6-Dihydroxy-9,10-anthracenedione Synonym
- 2,6-Dihydroxyanthraquinone Synonym
- Anthraflavin Synonym
- NSC-33531 Synonym
- 2,6-Dihydroxy-9,10-anthraquinone Synonym
- 2,6-Dihydroxy-9,10-dihydroanthracene-9,10-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.21 g/mol | CAS Common Chemistry |
| 240.21399999999997 g/mol | RDKit | |
| 240.214 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC=C(O)C=C2C(=O)C3=CC=C(O)C=C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H | CAS Common Chemistry |
| InChI Key | InChIKey=APAJFZPFBHMFQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >320 °C | CAS Common Chemistry |
| Name | 2,6-Dihydroxyanthraquinone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.8732 | RDKit |
| Molar Refractivity | 63.07860000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 240.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 240.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H8O4.
