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Ethynylmagnesium Bromide
CAS: 4301-14-8 | C2HBrMg
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4301-14-8
Molecular Formula:
C2HBrMg
Molecular Mass:
129.24 g/mol
Names and Synonyms:
Ethynylmagnesium Bromide
Magnesium, bromoethynyl-
Ethynylmagnesium bromide
Bromoethynylmagnesium
Acetylenemagnesium bromide
Identifiers:
SMILES:
[Br-].[C]#C.[Mg+]
InChI:
InChI=1S/C2H.BrH.Mg/c1-2;;/h1H;1H;/q;;+1/p-1
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 | 129.24 g/mol | CAS Common Chemistry |
| 129.23899999999998 g/mol | RDKit | |
| 127.911203832 g/mol | RDKit | |
| Canonical SMILES | Br[Mg]C#C | CAS Common Chemistry |
| InChI | InChI=1S/C2H.BrH.Mg/c1-2;;/h1H;1H;/q;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=HUGJUYPSXULVQQ-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Ethynylmagnesium bromide | CAS Common Chemistry |
| Heavy Atom Count | 4 | 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 | -3.1708099999999995 | RDKit |
| Molar Refractivity | 13.942 | RDKit |
