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1,2,3,4,5,6-Hexabromocyclohexane
CAS: 1837-91-8 | C6H6Br6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1837-91-8
Molecular Formula:
C6H6Br6
Molecular Mass:
557.54 g/mol
Names and Synonyms:
1,2,3,4,5,6-Hexabromocyclohexane
Cyclohexane, 1,2,3,4,5,6-hexabromo-
1,2,3,4,5,6-Hexabromocyclohexane
Benzene hexabromide
NSC 7908
BRD-K 06817181
BRD-K 06817181-001-02-3
Identifiers:
SMILES:
BrC1C(Br)C(Br)C(Br)C(Br)C1Br
InChI:
InChI=1S/C6H6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H
Key Properties
Melting Point
222 °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 | 557.54 g/mol | CAS Common Chemistry |
| 557.538 g/mol | RDKit | |
| 551.5569727920001 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 |
| Molar Refractivity | 76.29000000000002 | RDKit |
