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Hexabromobenzene
CAS: 87-82-1 | C6Br6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-82-1
Molecular Formula:
C6Br6
Molecular Mass:
551.49 g/mol
Names and Synonyms:
Hexabromobenzene
Benzene, 1,2,3,4,5,6-hexabromo-
Benzene, hexabromo-
1,2,3,4,5,6-Hexabromobenzene
Hexabromobenzene
Perbromobenzene
HBB
AFR 1001
FR-B
Plasafety HBB
HBB-S
NSC 113975
HBB (flame retardant)
HBB-b
Identifiers:
SMILES:
Brc1c(Br)c(Br)c(Br)c(Br)c1Br
InChI:
InChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9
Key Properties
Melting Point
327 °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 | 551.49 g/mol | CAS Common Chemistry |
| 545.5100226000001 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 72.642 | RDKit |
