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Molecule
1-Hydroxyanthraquinone
CAS: 129-43-1 · C14H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 129-43-1
- Molecular Formula
- C14H8O3
- Molecular Mass
- 224.21 g/mol
Identifiers
CAS Registry Number
129-43-1
SMILES
O=C1c2ccccc2C(=O)c2c(O)cccc21
InChI Key
BTLXPCBPYBNQNR-UHFFFAOYSA-N
InChI
InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H
Names and Synonyms
- 1-Hydroxyanthraquinone Systematic Name
- Anthraquinone, 1-hydroxy- Synonym
- 1-Hydroxy-9,10-anthracenedione Synonym
- 1-Hydroxyanthraquinone Synonym
- 1-Hydroxy-9,10-anthraquinone Synonym
- 9,10-Anthracenedione, 1-hydroxy- Synonym
- α-Hydroxyanthraquinone Synonym
- Erythroxyanthraquinone Synonym
- NSC 8640 Synonym
- 1-Hydroxy-9,10-dihydroanthracene-9,10-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.21 g/mol | CAS Common Chemistry |
| 224.21499999999997 g/mol | RDKit | |
| 224.215 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(O)=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H | CAS Common Chemistry |
| InChI Key | InChIKey=BTLXPCBPYBNQNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193.8 °C | CAS Common Chemistry |
| Name | 1-Hydroxyanthraquinone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 2.1675999999999993 | RDKit |
| 2.1676 | RDKit | |
| Molar Refractivity | 61.41380000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 224.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H8O3.
