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Molecule
1,4,5,8-Tetrachloro-9,10-Anthracenedione
CAS: 81-58-3 · C14H4Cl4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81-58-3
- Molecular Formula
- C14H4Cl4O2
- Molecular Mass
- 346.00 g/mol
Identifiers
CAS Registry Number
81-58-3
SMILES
O=C1c2c(Cl)ccc(Cl)c2C(=O)c2c(Cl)ccc(Cl)c21
InChI Key
DUJPMUKIEFLXRE-UHFFFAOYSA-N
InChI
InChI=1S/C14H4Cl4O2/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4H
Names and Synonyms
- 1,4,5,8-Tetrachloro-9,10-Anthracenedione Synonym
- 9,10-Anthracenedione, 1,4,5,8-tetrachloro- Synonym
- Anthraquinone, 1,4,5,8-tetrachloro- Synonym
- 1,4,5,8-Tetrachloro-9,10-anthracenedione Synonym
- 1,4,5,8-Tetrachloroanthraquinone Synonym
- 1,4,5,8-Tetrachloro-9,10-anthraquinone Synonym
- NSC 513487 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.00 g/mol | CAS Common Chemistry |
| 345.99600000000004 g/mol | RDKit | |
| 345.996 g/mol | RDKit | |
| 345.984 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C(Cl)=CC=C(Cl)C2C(=O)C=3C(Cl)=CC=C(Cl)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H4Cl4O2/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=DUJPMUKIEFLXRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 341-342 °C | CAS Common Chemistry |
| Name | 1,4,5,8-Tetrachloro-9,10-anthracenedione | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 5.075600000000001 | RDKit |
| 5.0756 | RDKit | |
| Molar Refractivity | 79.78900000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 343.896540088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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 = 346.00 g/mol. Edit any field — others recompute live.
