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Molecule
1,4,5,8-Tetrahydroxy-9,10-Anthracenedione
CAS: 81-60-7 · C14H8O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81-60-7
- Molecular Formula
- C14H8O6
- Molecular Mass
- 272.21 g/mol
Identifiers
CAS Registry Number
81-60-7
SMILES
O=C1c2c(O)ccc(O)c2C(=O)c2c(O)ccc(O)c21
InChI Key
SOGCSKLTQHBFLP-UHFFFAOYSA-N
InChI
InChI=1S/C14H8O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,15-18H
Names and Synonyms
- 1,4,5,8-Tetrahydroxy-9,10-Anthracenedione Synonym
- 9,10-Anthracenedione, 1,4,5,8-tetrahydroxy- Synonym
- Anthraquinone, 1,4,5,8-tetrahydroxy- Synonym
- 1,4,5,8-Tetrahydroxy-9,10-anthracenedione Synonym
- 1,4,5,8-Tetrahydroxyanthraquinone Synonym
- 1,4,5,8-Tetrahydroxy-9,10-anthraquinone Synonym
- NSC 401144 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.21 g/mol | CAS Common Chemistry |
| 272.212 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(O)=CC=C(O)C2C(=O)C=3C(O)=CC=C(O)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,15-18H | CAS Common Chemistry |
| InChI Key | InChIKey=SOGCSKLTQHBFLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 246 °C | CAS Common Chemistry |
| Name | 1,4,5,8-Tetrahydroxy-9,10-anthracenedione | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 115.06 Ų | RDKit |
| LogP | 1.2843999999999998 | RDKit |
| 1.2844 | RDKit | |
| Molar Refractivity | 66.40820000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 272.032087976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 272.21 g/mol. Edit any field — others recompute live.
