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Molecule
Rhein (Molecule)
CAS: 478-43-3 · C15H8O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 478-43-3
- Molecular Formula
- C15H8O6
- Molecular Mass
- 284.22 g/mol
Identifiers
CAS Registry Number
478-43-3
SMILES
O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChI Key
FCDLCPWAQCPTKC-UHFFFAOYSA-N
InChI
InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)
Names and Synonyms
- Rhein (Molecule) Synonym
- 2-Anthracenecarboxylic acid, 9,10-dihydro-4,5-dihydroxy-9,10-dioxo- Synonym
- 2-Anthroic acid, 9,10-dihydro-4,5-dihydroxy-9,10-dioxo- Synonym
- 2-Anthraquinonecarboxylic acid, 4,5-dihydroxy- Synonym
- 9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthracenecarboxylic acid Synonym
- Cassic acid Synonym
- Chrysazin-3-carboxylic acid Synonym
- 1,8-Dihydroxyanthraquinone-3-carboxylic acid Synonym
- Monorhein Synonym
- Rheic acid Synonym
- Rhein Synonym
- Rhubarb yellow Synonym
- 4,5-Dihydroxy-2-anthraquinonecarboxylic acid Synonym
- 1,8-Dihydroxy-3-carboxyanthraquinone Synonym
- NSC 38629 Synonym
- Rheinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.22 g/mol | CAS Common Chemistry |
| 284.22300000000007 g/mol | RDKit | |
| 284.223 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rhein_(molecule) | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC(O)=C2C(=O)C=3C(O)=CC=CC3C(=O)C2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=FCDLCPWAQCPTKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 321-321.5 °C (sublm) | CAS Common Chemistry |
| Name | Rhein | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 111.9 Ų | RDKit |
| LogP | 1.5714000000000004 | RDKit |
| 1.5714 | RDKit | |
| Molar Refractivity | 70.03790000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 284.032087976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 284.22 g/mol. Edit any field — others recompute live.
