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Molecule
1,4-Anthraquinone
CAS: 635-12-1 · C14H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 635-12-1
- Molecular Formula
- C14H8O2
- Molecular Mass
- 208.22 g/mol
Identifiers
CAS Registry Number
635-12-1
SMILES
O=C1C=CC(=O)c2cc3ccccc3cc21
InChI Key
LSOTZYUVGZKSHR-UHFFFAOYSA-N
InChI
InChI=1S/C14H8O2/c15-13-5-6-14(16)12-8-10-4-2-1-3-9(10)7-11(12)13/h1-8H
Names and Synonyms
- 1,4-Anthraquinone Systematic Name
- 1,4-Anthracenedione Synonym
- 1,4-Anthraquinone Synonym
- 1,4-Anthracenequinone Synonym
- NSC 104530 Synonym
- 1,4-Dihydroanthracene-1,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.22 g/mol | CAS Common Chemistry |
| 208.216 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC(=O)C2=CC=3C=CC=CC3C=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O2/c15-13-5-6-14(16)12-8-10-4-2-1-3-9(10)7-11(12)13/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=LSOTZYUVGZKSHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206 °C (decomp) | CAS Common Chemistry |
| Name | 1,4-Anthraquinone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.7750000000000004 | RDKit |
| 2.775 | RDKit | |
| Molar Refractivity | 61.74900000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 208.052429496 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 = 208.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H8O2.
