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Molecule
1,6-Dibromohexane
CAS: 629-03-8 · C6H12Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 629-03-8
- Molecular Formula
- C6H12Br2
- Molecular Mass
- 243.97 g/mol
Identifiers
CAS Registry Number
629-03-8
SMILES
BrCCCCCCBr
InChI Key
SGRHVVLXEBNBDV-UHFFFAOYSA-N
InChI
InChI=1S/C6H12Br2/c7-5-3-1-2-4-6-8/h1-6H2
Names and Synonyms
- 1,6-Dibromohexane Synonym
- Hexane, 1,6-dibromo- Synonym
- 1,6-Dibromohexane Synonym
- 1,6-Dibromo-n-hexane Synonym
- Hexamethylene dibromide Synonym
- α,ω-Dibromohexane Synonym
- NSC 7306 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.97 g/mol | CAS Common Chemistry |
| 243.96999999999997 g/mol | RDKit | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.6041 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 245.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H12Br2/c7-5-3-1-2-4-6-8/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SGRHVVLXEBNBDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -2.3 °C | CAS Common Chemistry |
| Name | 1,6-Dibromohexane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.3366000000000025 | RDKit |
| 3.3366 | RDKit | |
| Molar Refractivity | 46.056000000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 241.930574584 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 |
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200 ppm
180
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120
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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 = 243.97 g/mol; density = 1.600 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12Br2.
