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Molecule
Bromanil
CAS: 488-48-2 · C6Br4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 488-48-2
- Molecular Formula
- C6Br4O2
- Molecular Mass
- 423.68 g/mol
Identifiers
CAS Registry Number
488-48-2
SMILES
O=C1C(Br)=C(Br)C(=O)C(Br)=C1Br
InChI Key
LWHDQPLUIFIFFT-UHFFFAOYSA-N
InChI
InChI=1S/C6Br4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
Names and Synonyms
- Bromanil Synonym
- 2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrabromo- Synonym
- p-Benzoquinone, 2,3,5,6-tetrabromo- Synonym
- p-Benzoquinone, tetrabromo- Synonym
- Quinone, tetrabromo- Synonym
- 2,3,5,6-Tetrabromo-2,5-cyclohexadiene-1,4-dione Synonym
- Bromanil Synonym
- p-Bromanil Synonym
- Tetrabromo-p-benzoquinone Synonym
- Tetrabromoquinone Synonym
- Tetrabromo-1,4-benzoquinone Synonym
- 2,3,5,6-Tetrabromo-1,4-benzoquinone Synonym
- 2,3,5,6-Tetrabromo-p-benzoquinone Synonym
- Tetrabromo-p-quinone Synonym
- Tetrabromobenzoquinone Synonym
- p-Bromoanil Synonym
- 3,4,5,6-Tetrabromocyclohexadiene-1,2-dione Synonym
- NSC 36927 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 423.68 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C1C(Br)=C(Br)C(=O)C(Br)=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6Br4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11 | CAS Common Chemistry |
| InChI Key | InChIKey=LWHDQPLUIFIFFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 300 °C | CAS Common Chemistry |
| Name | Bromanil | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.141 | RDKit |
| Molar Refractivity | 59.773999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 419.6631776400001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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40
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 = 423.68 g/mol. Edit any field — others recompute live.
