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Molecule
2,3-Dimethylanthraquinone
CAS: 6531-35-7 · C16H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6531-35-7
- Molecular Formula
- C16H12O2
- Molecular Mass
- 236.27 g/mol
Identifiers
CAS Registry Number
6531-35-7
SMILES
Cc1cc2c(cc1C)C(=O)c1ccccc1C2=O
InChI Key
KIJPZYXCIHZVGP-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O2/c1-9-7-13-14(8-10(9)2)16(18)12-6-4-3-5-11(12)15(13)17/h3-8H,1-2H3
Names and Synonyms
- 2,3-Dimethylanthraquinone Synonym
- 9,10-Anthracenedione, 2,3-dimethyl- Synonym
- Anthraquinone, 2,3-dimethyl- Synonym
- 2,3-Dimethyl-9,10-anthracenedione Synonym
- 2,3-Dimethylanthraquinone Synonym
- 2,3-Dimethyl-9,10-anthraquinone Synonym
- NSC 76612 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.27 g/mol | CAS Common Chemistry |
| 236.26999999999998 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C=C(C(=CC13)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O2/c1-9-7-13-14(8-10(9)2)16(18)12-6-4-3-5-11(12)15(13)17/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KIJPZYXCIHZVGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210.8 °C | CAS Common Chemistry |
| Name | 2,3-Dimethylanthraquinone | 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 | 3.0788400000000014 | RDKit |
| 3.0788 | RDKit | |
| Molar Refractivity | 69.22300000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 236.083729624 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 = 236.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O2.
