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Molecule
1,2,3,4,5,6-Hexabromocyclohexane
CAS: 1837-91-8 · C6H6Br6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1837-91-8
- Molecular Formula
- C6H6Br6
- Molecular Mass
- 557.54 g/mol
Identifiers
CAS Registry Number
1837-91-8
SMILES
BrC1C(Br)C(Br)C(Br)C(Br)C1Br
InChI Key
QFQZKISCBJKVHI-UHFFFAOYSA-N
InChI
InChI=1S/C6H6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H
Names and Synonyms
- 1,2,3,4,5,6-Hexabromocyclohexane Systematic Name
- Cyclohexane, 1,2,3,4,5,6-hexabromo- Synonym
- 1,2,3,4,5,6-Hexabromocyclohexane Synonym
- Benzene hexabromide Synonym
- NSC 7908 Synonym
- BRD-K 06817181 Synonym
- BRD-K 06817181-001-02-3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 557.54 g/mol | CAS Common Chemistry |
| 557.538 g/mol | RDKit | |
| Canonical SMILES | BrC1C(Br)C(Br)C(Br)C(Br)C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=QFQZKISCBJKVHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222 °C | CAS Common Chemistry |
| Name | 1,2,3,4,5,6-Hexabromocyclohexane | 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 | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.581000000000001 | RDKit |
| 4.581 | RDKit | |
| Molar Refractivity | 76.29000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 551.5569727920001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 557.54 g/mol. Edit any field — others recompute live.
