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Magnesium, Bromo-1-Propynyl-
CAS: 16466-97-0 | C3H3BrMg
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16466-97-0
Molecular Formula:
C3H3BrMg
Molecular Mass:
143.27 g/mol
Names and Synonyms:
Magnesium, Bromo-1-Propynyl-
Magnesium, bromo-1-propynyl-
1-Propynylmagnesium bromide
Bromo-1-propynylmagnesium
1-Propyn-1-ylmagnesium bromide
Identifiers:
SMILES:
[Br-].[C]#CC.[Mg+]
InChI:
InChI=1S/C3H3.BrH.Mg/c1-3-2;;/h1H3;1H;/q;;+1/p-1
Key Properties
Melting Point
53.5 °C @ Solvent: Methanol
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 | 143.27 g/mol | CAS Common Chemistry |
| 143.266 g/mol | RDKit | |
| 141.926853896 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 18.558999999999997 | RDKit |
