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Molecule
2,5-Dibromohexane
CAS: 24774-58-1 · C6H12Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24774-58-1
- Molecular Formula
- C6H12Br2
- Molecular Mass
- 243.97 g/mol
Identifiers
CAS Registry Number
24774-58-1
SMILES
CC(Br)CCC(C)Br
InChI Key
MQYLGFBWOZXHHF-UHFFFAOYSA-N
InChI
InChI=1S/C6H12Br2/c1-5(7)3-4-6(2)8/h5-6H,3-4H2,1-2H3
Names and Synonyms
- 2,5-Dibromohexane Synonym
- Hexane, 2,5-dibromo- Synonym
- 2,5-Dibromohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.97 g/mol | CAS Common Chemistry |
| Boiling Point | 205-211 °C | CAS Common Chemistry |
| Canonical SMILES | BrC(C)CCC(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12Br2/c1-5(7)3-4-6(2)8/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MQYLGFBWOZXHHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39.1-39.4 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 2,5-Dibromohexane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.333400000000002 | RDKit |
| 3.3334 | RDKit | |
| Molar Refractivity | 46.01200000000003 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
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 243.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12Br2.
