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3,6-Dibromo-9,10-Phenanthrenedione
CAS: 53348-05-3 | C14H6Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53348-05-3
Molecular Formula:
C14H6Br2O2
Molecular Mass:
366.01 g/mol
Names and Synonyms:
3,6-Dibromo-9,10-Phenanthrenedione
9,10-Phenanthrenedione, 3,6-dibromo-
Phenanthrenequinone, 3,6-dibromo-
3,6-Dibromo-9,10-phenanthrenedione
3,6-Dibromo-9,10-phenanthrenequinone
NSC 87364
3,6-Dibromophenanthrene-9,10-dione
3,6-Dibromophenanthraquinone
3,6-Dibromo-9,10-dihydrophenanthrene-9,10-dione
Identifiers:
SMILES:
O=C1C(=O)c2ccc(Br)cc2-c2cc(Br)ccc21
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
Key Properties
Melting Point
286-287 °C
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 | 366.01 g/mol | CAS Common Chemistry |
| 366.008 g/mol | RDKit | |
| 363.873453632 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 |
| Molar Refractivity | 75.93900000000001 | RDKit |
