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1,2,4-Trihydroxyanthraquinone
CAS: 81-54-9 | C14H8O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81-54-9
Molecular Formula:
C14H8O5
Molecular Mass:
256.21 g/mol
Names and Synonyms:
1,2,4-Trihydroxyanthraquinone
9,10-Anthracenedione, 1,2,4-trihydroxy-
Purpurin
Anthraquinone, 1,2,4-trihydroxy-
1,2,4-Trihydroxy-9,10-anthracenedione
C.I. 58205
C.I. 75410
Hydroxylizaric acid
Smoke Brown G
Verantin
Purpurine
Purpurin (dye)
1,2,4-Trihydroxyanthraquinone
1,2,4-Trihydroxy-9,10-anthraquinone
NSC 10447
1,2,4-Trihydroxy-9,10-dihydroanthracene-9,10-dione
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChI:
InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
Key Properties
Melting Point
259 °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 | 256.21 g/mol | CAS Common Chemistry |
| 256.21299999999997 g/mol | RDKit | |
| 256.03717335600004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2,4-Trihydroxyanthraquinone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(O)=C(O)C=C(O)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H | CAS Common Chemistry |
| InChI Key | InChIKey=BBNQQADTFFCFGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 259 °C | CAS Common Chemistry |
| Name | Purpurin | CAS Common Chemistry |
| 1,2,4-Trihydroxyanthraquinone | CAS Common Chemistry | |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 94.83000000000001 Ų | RDKit |
| LogP | 1.5788000000000004 | RDKit |
| Molar Refractivity | 64.74340000000002 | RDKit |
