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Molecule
2-Methylanthraquinone
CAS: 84-54-8 · C15H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84-54-8
- Molecular Formula
- C15H10O2
- Molecular Mass
- 222.24 g/mol
Identifiers
CAS Registry Number
84-54-8
SMILES
Cc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChI Key
NJWGQARXZDRHCD-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3
Names and Synonyms
- 2-Methylanthraquinone Synonym
- 9,10-Anthracenedione, 2-methyl- Synonym
- Anthraquinone, 2-methyl- Synonym
- 2-Methyl-9,10-anthracenedione Synonym
- 2-Methylanthraquinone Synonym
- Tectoquinone Synonym
- 2-Methyl-9,10-anthraquinone Synonym
- Tectochinon Synonym
- 2-Methylanthracene-9,10-dione Synonym
- β-Methylanthraquinone Synonym
- NSC 607 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| 222.243 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methylanthraquinone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C3=CC(=CC=C13)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NJWGQARXZDRHCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177 °C | CAS Common Chemistry |
| Name | 2-Methylanthraquinone | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 2.7704200000000005 | RDKit |
| 2.7704 | RDKit | |
| Molar Refractivity | 64.48600000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 222.06807956 g/mol | RDKit |
| Boiling Point | 215-220 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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20
0 ppm
| 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 = 222.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10O2.
