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Molecule
1,8,9-Anthracenetriol
CAS: 480-22-8 · C14H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 480-22-8
- Molecular Formula
- C14H10O3
- Molecular Mass
- 226.23 g/mol
Identifiers
CAS Registry Number
480-22-8
SMILES
Oc1cccc2cc3cccc(O)c3c(O)c12
InChI Key
YUTJCNNFTOIOGT-UHFFFAOYSA-N
InChI
InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H
Names and Synonyms
- 1,8,9-Anthracenetriol Synonym
- 1,8,9-Anthracenetriol Synonym
- 1,8,9-Anthratriol Synonym
- 1,8-Dihydroxy-9-anthranol Synonym
- 1,8,9-Trihydroxyanthracene Synonym
- 1,8-Dihydroxyanthranol Synonym
- NSC 403736 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.23 g/mol | CAS Common Chemistry |
| 226.231 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC=2C=C3C=CC=C(O)C3=C(O)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H | CAS Common Chemistry |
| InChI Key | InChIKey=YUTJCNNFTOIOGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,8,9-Anthracenetriol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 3.109800000000001 | RDKit |
| 3.1098 | RDKit | |
| Molar Refractivity | 66.44840000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 226.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 226.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10O3.
