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Molecule
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
Identifiers
CAS Registry Number
4301-14-8
SMILES
[Br-].[C]#C.[Mg+]
InChI Key
HUGJUYPSXULVQQ-UHFFFAOYSA-M
InChI
InChI=1S/C2H.BrH.Mg/c1-2;;/h1H;1H;/q;;+1/p-1
Names and Synonyms
- Ethynylmagnesium Bromide Synonym
- Magnesium, bromoethynyl- Synonym
- Ethynylmagnesium bromide Synonym
- Bromoethynylmagnesium Synonym
- Acetylenemagnesium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.24 g/mol | CAS Common Chemistry |
| 129.23899999999998 g/mol | RDKit | |
| 129.239 g/mol | RDKit | |
| 133.271 g/mol | chempirical lib | |
| 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 |
| -3.1708 | RDKit | |
| Molar Refractivity | 13.942 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 127.911203832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 129.24 g/mol. Edit any field — others recompute live.
