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2,6-Dihydroxyanthraquinone
CAS: 84-60-6 | C14H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84-60-6
Molecular Formula:
C14H8O4
Molecular Mass:
240.21 g/mol
Names and Synonyms:
2,6-Dihydroxyanthraquinone
9,10-Anthracenedione, 2,6-dihydroxy-
Anthraflavic acid
Anthraquinone, 2,6-dihydroxy-
2,6-Dihydroxy-9,10-anthracenedione
2,6-Dihydroxyanthraquinone
Anthraflavin
NSC-33531
2,6-Dihydroxy-9,10-anthraquinone
2,6-Dihydroxy-9,10-dihydroanthracene-9,10-dione
Identifiers:
SMILES:
O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21
InChI:
InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H
Key Properties
Melting Point
>320 °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 | 240.21 g/mol | CAS Common Chemistry |
| 240.21399999999997 g/mol | RDKit | |
| 240.042258736 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC=C(O)C=C2C(=O)C3=CC=C(O)C=C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H | CAS Common Chemistry |
| InChI Key | InChIKey=APAJFZPFBHMFQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >320 °C | CAS Common Chemistry |
| Name | 2,6-Dihydroxyanthraquinone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.8732 | RDKit |
| Molar Refractivity | 63.07860000000002 | RDKit |
