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2,3-Dimethylanthraquinone
CAS: 6531-35-7 | C16H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6531-35-7
Molecular Formula:
C16H12O2
Molecular Mass:
236.27 g/mol
Names and Synonyms:
2,3-Dimethylanthraquinone
9,10-Anthracenedione, 2,3-dimethyl-
Anthraquinone, 2,3-dimethyl-
2,3-Dimethyl-9,10-anthracenedione
2,3-Dimethylanthraquinone
2,3-Dimethyl-9,10-anthraquinone
NSC 76612
Identifiers:
SMILES:
Cc1cc2c(cc1C)C(=O)c1ccccc1C2=O
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
Key Properties
Melting Point
210.8 °C
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 | 236.27 g/mol | CAS Common Chemistry |
| 236.26999999999998 g/mol | RDKit | |
| 236.083729624 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 |
| Molar Refractivity | 69.22300000000003 | RDKit |
