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Molecule
1,5-Dichloroanthraquinone
CAS: 82-46-2 · C14H6Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82-46-2
- Molecular Formula
- C14H6Cl2O2
- Molecular Mass
- 277.11 g/mol
Identifiers
CAS Registry Number
82-46-2
SMILES
O=C1c2cccc(Cl)c2C(=O)c2cccc(Cl)c21
InChI Key
MQIUMARJCOGCIM-UHFFFAOYSA-N
InChI
InChI=1S/C14H6Cl2O2/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6H
Names and Synonyms
- 1,5-Dichloroanthraquinone Synonym
- 9,10-Anthracenedione, 1,5-dichloro- Synonym
- Anthraquinone, 1,5-dichloro- Synonym
- 1,5-Dichloro-9,10-anthracenedione Synonym
- 1,5-Dichloroanthraquinone Synonym
- 1,5-Dichloro-9,10-anthraquinone Synonym
- NSC 13969 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.11 g/mol | CAS Common Chemistry |
| 277.10600000000005 g/mol | RDKit | |
| 277.106 g/mol | RDKit | |
| 277.1 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=CC=C(Cl)C2C(=O)C=3C=CC=C(Cl)C13 | CAS Common Chemistry |
| Density | 0.5-0.6 g/cm3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H6Cl2O2/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=MQIUMARJCOGCIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 251 °C @ Solvent: Toluene | CAS Common Chemistry |
| Name | 1,5-Dichloroanthraquinone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.7688000000000015 | RDKit |
| 3.7688 | RDKit | |
| Molar Refractivity | 69.769 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 275.974484792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 277.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H6Cl2O2.
