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Molecule
Hexabromobenzene
CAS: 87-82-1 · C6Br6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-82-1
- Molecular Formula
- C6Br6
- Molecular Mass
- 551.49 g/mol
Identifiers
CAS Registry Number
87-82-1
SMILES
Brc1c(Br)c(Br)c(Br)c(Br)c1Br
InChI Key
CAYGQBVSOZLICD-UHFFFAOYSA-N
InChI
InChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9
Names and Synonyms
- Hexabromobenzene Common Name
- Benzene, 1,2,3,4,5,6-hexabromo- Synonym
- Benzene, hexabromo- Synonym
- 1,2,3,4,5,6-Hexabromobenzene Synonym
- Hexabromobenzene Synonym
- Perbromobenzene Synonym
- HBB Synonym
- AFR 1001 Synonym
- FR-B Synonym
- Plasafety HBB Synonym
- HBB-S Synonym
- NSC 113975 Synonym
- HBB (flame retardant) Synonym
- HBB-b Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 551.49 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexabromobenzene | CAS Common Chemistry |
| Canonical SMILES | BrC=1C(Br)=C(Br)C(Br)=C(Br)C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9 | CAS Common Chemistry |
| InChI Key | InChIKey=CAYGQBVSOZLICD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 327 °C | CAS Common Chemistry |
| Name | Hexabromobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.261600000000001 | RDKit |
| 6.2616 | RDKit | |
| 5.82 | chempirical lib | |
| Molar Refractivity | 72.642 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 545.5100226000001 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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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 = 551.49 g/mol. Edit any field — others recompute live.
