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Molecule
Magnesium, Bromo-1-Propynyl-
CAS: 16466-97-0 · C3H3BrMg
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16466-97-0
- Molecular Formula
- C3H3BrMg
- Molecular Mass
- 143.27 g/mol
Identifiers
CAS Registry Number
16466-97-0
SMILES
[Br-].[C]#CC.[Mg+]
InChI Key
YVJBCTFVENNIOV-UHFFFAOYSA-M
InChI
InChI=1S/C3H3.BrH.Mg/c1-3-2;;/h1H3;1H;/q;;+1/p-1
Names and Synonyms
- Magnesium, Bromo-1-Propynyl- Systematic Name
- Magnesium, bromo-1-propynyl- Synonym
- 1-Propynylmagnesium bromide Synonym
- Bromo-1-propynylmagnesium Synonym
- 1-Propyn-1-ylmagnesium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.27 g/mol | CAS Common Chemistry |
| 143.266 g/mol | RDKit | |
| 147.298 g/mol | chempirical lib | |
| Canonical SMILES | Br[Mg]C#CC | CAS Common Chemistry |
| InChI | InChI=1S/C3H3.BrH.Mg/c1-3-2;;/h1H3;1H;/q;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=YVJBCTFVENNIOV-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 53.5 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Magnesium, bromo-1-propynyl- | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | -2.780709999999999 | RDKit |
| -2.7807 | RDKit | |
| Molar Refractivity | 18.558999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 141.926853896 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 |
|---|
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 = 143.27 g/mol. Edit any field — others recompute live.
