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Anthrarufin
CAS: 117-12-4 | C14H8O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
117-12-4
Molecular Formula:
C14H8O4
Molecular Mass:
240.21 g/mol
Names and Synonyms:
Anthrarufin
9,10-Anthracenedione, 1,5-dihydroxy-
Anthrarufin
Anthraquinone, 1,5-dihydroxy-
1,5-Dihydroxy-9,10-anthracenedione
1,5-Dihydroxyanthraquinone
1,5-Dihydroxy-9,10-anthraquinone
NSC 646570
NSC 7211
1,5-Dihydroxy-9,10-dihydroanthracene-9,10-dione
Identifiers:
SMILES:
O=C1c2cccc(O)c2C(=O)c2cccc(O)c21
InChI:
InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H
Key Properties
Melting Point
280 °C
CAS Common Chemistry
Density
1.56 g/cm³
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 | |
| Density | 1.56 g/cm³ | CAS Common Chemistry |
| 1.56 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1C=2C=CC=C(O)C2C(=O)C=3C=CC=C(O)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H | CAS Common Chemistry |
| InChI Key | InChIKey=JPICKYUTICNNNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 280 °C | CAS Common Chemistry |
| Name | Anthrarufin | 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 | 1.8732000000000002 | RDKit |
| Molar Refractivity | 63.07860000000002 | RDKit |
