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Molecule
1,2,4-Trihydroxyanthraquinone
CAS: 81-54-9 · C14H8O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81-54-9
- Molecular Formula
- C14H8O5
- Molecular Mass
- 256.21 g/mol
Identifiers
CAS Registry Number
81-54-9
SMILES
O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChI Key
BBNQQADTFFCFGB-UHFFFAOYSA-N
InChI
InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
Names and Synonyms
- 1,2,4-Trihydroxyanthraquinone Synonym
- 9,10-Anthracenedione, 1,2,4-trihydroxy- Synonym
- Purpurin Synonym
- Anthraquinone, 1,2,4-trihydroxy- Synonym
- 1,2,4-Trihydroxy-9,10-anthracenedione Synonym
- C.I. 58205 Synonym
- C.I. 75410 Synonym
- Hydroxylizaric acid Synonym
- Smoke Brown G Synonym
- Verantin Synonym
- Purpurine Synonym
- Purpurin (dye) Synonym
- 1,2,4-Trihydroxyanthraquinone Synonym
- 1,2,4-Trihydroxy-9,10-anthraquinone Synonym
- NSC 10447 Synonym
- 1,2,4-Trihydroxy-9,10-dihydroanthracene-9,10-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.21 g/mol | CAS Common Chemistry |
| 256.21299999999997 g/mol | RDKit | |
| 256.213 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2,4-Trihydroxyanthraquinone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(O)=C(O)C=C(O)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H | CAS Common Chemistry |
| InChI Key | InChIKey=BBNQQADTFFCFGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 259 °C | CAS Common Chemistry |
| Name | Purpurin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 94.83000000000001 Ų | RDKit |
| 94.83 Ų | RDKit | |
| LogP | 1.5788000000000004 | RDKit |
| 1.5788 | RDKit | |
| Molar Refractivity | 64.74340000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 256.03717335600004 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 |
|---|
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 = 256.21 g/mol. Edit any field — others recompute live.
