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Molecule
3,6-Dibromo-9,10-Phenanthrenedione
CAS: 53348-05-3 · C14H6Br2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53348-05-3
- Molecular Formula
- C14H6Br2O2
- Molecular Mass
- 366.01 g/mol
Identifiers
CAS Registry Number
53348-05-3
SMILES
O=C1C(=O)c2ccc(Br)cc2-c2cc(Br)ccc21
InChI Key
WPEJBJRFPBMVGJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H6Br2O2/c15-7-1-3-9-11(5-7)12-6-8(16)2-4-10(12)14(18)13(9)17/h1-6H
Names and Synonyms
- 3,6-Dibromo-9,10-Phenanthrenedione Synonym
- 9,10-Phenanthrenedione, 3,6-dibromo- Synonym
- Phenanthrenequinone, 3,6-dibromo- Synonym
- 3,6-Dibromo-9,10-phenanthrenedione Synonym
- 3,6-Dibromo-9,10-phenanthrenequinone Synonym
- NSC 87364 Synonym
- 3,6-Dibromophenanthrene-9,10-dione Synonym
- 3,6-Dibromophenanthraquinone Synonym
- 3,6-Dibromo-9,10-dihydrophenanthrene-9,10-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.01 g/mol | CAS Common Chemistry |
| 366.008 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=O)C=2C=CC(Br)=CC2C3=CC(Br)=CC=C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H6Br2O2/c15-7-1-3-9-11(5-7)12-6-8(16)2-4-10(12)14(18)13(9)17/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=WPEJBJRFPBMVGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 286-287 °C | CAS Common Chemistry |
| Name | 3,6-Dibromo-9,10-phenanthrenedione | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 4.257600000000002 | RDKit |
| 4.2576 | RDKit | |
| Molar Refractivity | 75.93900000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 363.873453632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 366.01 g/mol. Edit any field — others recompute live.
