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Molecule
Anthrarufin
CAS: 117-12-4 · C14H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117-12-4
- Molecular Formula
- C14H8O4
- Molecular Mass
- 240.21 g/mol
Identifiers
CAS Registry Number
117-12-4
SMILES
O=C1c2cccc(O)c2C(=O)c2cccc(O)c21
InChI Key
JPICKYUTICNNNJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H
Names and Synonyms
- Anthrarufin Common Name
- 9,10-Anthracenedione, 1,5-dihydroxy- Synonym
- Anthrarufin Synonym
- Anthraquinone, 1,5-dihydroxy- Synonym
- 1,5-Dihydroxy-9,10-anthracenedione Synonym
- 1,5-Dihydroxyanthraquinone Synonym
- 1,5-Dihydroxy-9,10-anthraquinone Synonym
- NSC 646570 Synonym
- NSC 7211 Synonym
- 1,5-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 | |
| Density | 1.56 g/cm³ | CAS Common Chemistry |
| 1.56 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1C=2C=CC=C(O)C2C(=O)C=3C=CC=C(O)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H | CAS Common Chemistry |
| InChI Key | InChIKey=JPICKYUTICNNNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 280 °C | CAS Common Chemistry |
| Name | Anthrarufin | 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 | 1.8732000000000002 | RDKit |
| 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...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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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Quick conversion
MW = 240.21 g/mol; density = 1.560 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H8O4.
