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Allylmagnesium Chloride
CAS: 2622-05-1 | C3H5ClMg
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2622-05-1
Molecular Formula:
C3H5ClMg
Molecular Weight:
100.83099999999999 g/mol
Names and Synonyms:
Allylmagnesium Chloride
Magnesium, chloro-2-propen-1-yl-
Magnesium, allylchloro-
Magnesium, chloro-2-propenyl-
Allylmagnesium chloride
Chloro-2-propen-1-ylmagnesium
Allylchloromagnesium
Identifiers:
SMILES:
[CH2]C=C.[Cl-].[Mg+]
InChI:
InChI=1S/C3H5.ClH.Mg/c1-3-2;;/h3H,1-2H2;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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.83099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 99.99301953999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -2.370309999999999 | RDKit |
| molecular_mass | 100.83 g/mol | Legacy Database |
| cas-boiling-point | 143-145 °C @ Press: 14 Torr None | Legacy Database |
| cas-canonical-smile | Cl[Mg]CC=C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5.ClH.Mg/c1-3-2;;/h3H,1-2H2;1H;/q;;+1/p-1 None | Legacy Database |
| cas-inchi-key | InChIKey=PLYLAFITHJUEGX-UHFFFAOYSA-M None | Legacy Database |
| cas-melting-point | 350 °C (decomp) None | Legacy Database |
| cas-name | Allylmagnesium chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.307999999999993 | RDKit |
