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Molecule
2,4,4,6-Tetrabromo-2,5-Cyclohexadien-1-One
CAS: 20244-61-5 · C6H2Br4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20244-61-5
- Molecular Formula
- C6H2Br4O
- Molecular Mass
- 409.70 g/mol
Identifiers
CAS Registry Number
20244-61-5
SMILES
O=C1C(Br)=CC(Br)(Br)C=C1Br
InChI Key
NJQJGRGGIUNVAB-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Br4O/c7-3-1-6(9,10)2-4(8)5(3)11/h1-2H
Names and Synonyms
- 2,4,4,6-Tetrabromo-2,5-Cyclohexadien-1-One Synonym
- 2,5-Cyclohexadien-1-one, 2,4,4,6-tetrabromo- Synonym
- 2,4,4,6-Tetrabromo-2,5-cyclohexadien-1-one Synonym
- 2,4,4,6-Tetrabromo-2,5-cyclohexadienone Synonym
- TBCD Synonym
- NSC 176338 Synonym
- TABCO Synonym
- TBHCD Synonym
- TBCO Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 409.70 g/mol | CAS Common Chemistry |
| 409.69700000000006 g/mol | RDKit | |
| 409.697 g/mol | RDKit | |
| Canonical SMILES | O=C1C(Br)=CC(Br)(Br)C=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Br4O/c7-3-1-6(9,10)2-4(8)5(3)11/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=NJQJGRGGIUNVAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123-125 °C | CAS Common Chemistry |
| Name | 2,4,4,6-Tetrabromo-2,5-cyclohexadien-1-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.612800000000001 | RDKit |
| 3.6128 | RDKit | |
| Molar Refractivity | 59.612 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 405.68391308400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 409.70 g/mol. Edit any field — others recompute live.
