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Molecule
Allylmagnesium Chloride
CAS: 2622-05-1 · C3H5ClMg
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2622-05-1
- Molecular Formula
- C3H5ClMg
- Molecular Mass
- 100.83 g/mol
Identifiers
CAS Registry Number
2622-05-1
SMILES
[CH2]C=C.[Cl-].[Mg+]
InChI Key
PLYLAFITHJUEGX-UHFFFAOYSA-M
InChI
InChI=1S/C3H5.ClH.Mg/c1-3-2;;/h3H,1-2H2;1H;/q;;+1/p-1
Names and Synonyms
- Allylmagnesium Chloride Synonym
- Magnesium, chloro-2-propen-1-yl- Synonym
- Magnesium, allylchloro- Synonym
- Magnesium, chloro-2-propenyl- Synonym
- Allylmagnesium chloride Synonym
- Chloro-2-propen-1-ylmagnesium Synonym
- Allylchloromagnesium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.83 g/mol | CAS Common Chemistry |
| 100.83099999999999 g/mol | RDKit | |
| 100.831 g/mol | RDKit | |
| 103.852 g/mol | chempirical lib | |
| Canonical SMILES | Cl[Mg]CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5.ClH.Mg/c1-3-2;;/h3H,1-2H2;1H;/q;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PLYLAFITHJUEGX-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 350 °C (decomp) | CAS Common Chemistry |
| Name | Allylmagnesium chloride | 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 | -2.370309999999999 | RDKit |
| -2.3703 | RDKit | |
| Molar Refractivity | 21.307999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 99.99301953999999 g/mol | RDKit |
| Boiling Point | 143-145 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 100.83 g/mol. Edit any field — others recompute live.
