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Molecule
Hexylmagnesium Bromide
CAS: 3761-92-0 · C6H13BrMg
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3761-92-0
- Molecular Formula
- C6H13BrMg
- Molecular Mass
- 189.38 g/mol
Identifiers
CAS Registry Number
3761-92-0
SMILES
[Br-].[CH2]CCCCC.[Mg+]
InChI Key
SFXUWNMDTWQSHE-UHFFFAOYSA-M
InChI
InChI=1S/C6H13.BrH.Mg/c1-3-5-6-4-2;;/h1,3-6H2,2H3;1H;/q;;+1/p-1
Names and Synonyms
- Hexylmagnesium Bromide Common Name
- Magnesium, bromohexyl- Synonym
- Hexylmagnesium bromide Synonym
- Bromohexylmagnesium Synonym
- 1-Hexylmagnesium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.38 g/mol | CAS Common Chemistry |
| 189.379 g/mol | RDKit | |
| 192.403 g/mol | chempirical lib | |
| Canonical SMILES | Br[Mg]CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13.BrH.Mg/c1-3-5-6-4-2;;/h1,3-6H2,2H3;1H;/q;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=SFXUWNMDTWQSHE-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Hexylmagnesium bromide | 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 | -0.9760099999999998 | RDKit |
| -0.976 | RDKit | |
| Molar Refractivity | 35.25299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| Exact Mass | 188.005104216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 189.38 g/mol. Edit any field — others recompute live.
