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1,5-Dichloroanthraquinone
CAS: 82-46-2 | C14H6Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82-46-2
Molecular Formula:
C14H6Cl2O2
Molecular Mass:
277.11 g/mol
Names and Synonyms:
1,5-Dichloroanthraquinone
9,10-Anthracenedione, 1,5-dichloro-
Anthraquinone, 1,5-dichloro-
1,5-Dichloro-9,10-anthracenedione
1,5-Dichloroanthraquinone
1,5-Dichloro-9,10-anthraquinone
NSC 13969
Identifiers:
SMILES:
O=C1c2cccc(Cl)c2C(=O)c2cccc(Cl)c21
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
Key Properties
Melting Point
251 °C @ Solvent: Toluene
CAS Common Chemistry
Density
0.5-0.6 g/cm3
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.11 g/mol | CAS Common Chemistry |
| 277.10600000000005 g/mol | RDKit | |
| 275.974484792 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 69.769 | RDKit |
