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Molecule
1,4,9,10-Anthracenetetrol
CAS: 476-60-8 · C14H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 476-60-8
- Molecular Formula
- C14H10O4
- Molecular Mass
- 242.23 g/mol
Identifiers
CAS Registry Number
476-60-8
SMILES
Oc1ccc(O)c2c(O)c3ccccc3c(O)c12
InChI Key
BKNBVEKCHVXGPH-UHFFFAOYSA-N
InChI
InChI=1S/C14H10O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-18H
Names and Synonyms
- 1,4,9,10-Anthracenetetrol Synonym
- 1,4,9,10-Anthracenetetrol Synonym
- Leucoquinizarin Synonym
- 1,4,9,10-Tetrahydroxyanthracene Synonym
- 1,4,9,10-Anthracenetetraol Synonym
- 1,4-Dihydroxy-9,10-anthraquinol Synonym
- NSC 15369 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.23 g/mol | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(O)C2=C(O)C=3C=CC=CC3C(O)=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-18H | CAS Common Chemistry |
| InChI Key | InChIKey=BKNBVEKCHVXGPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4,9,10-Anthracenetetrol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 80.92 Ų | RDKit |
| LogP | 2.8154000000000017 | RDKit |
| 2.8154 | RDKit | |
| Molar Refractivity | 68.11320000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 242.0579088 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 = 242.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10O4.
