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Allylmagnesium Bromide
CAS: 1730-25-2 | C3H5BrMg
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1730-25-2
Molecular Formula:
C3H5BrMg
Molecular Weight:
145.28199999999998 g/mol
Names and Synonyms:
Allylmagnesium Bromide
Magnesium, bromo-2-propenyl-
Magnesium, allylbromo-
Allylmagnesium bromide
Bromo-2-propenylmagnesium
Allylbromomagnesium
2-Propenylmagnesium bromide
(Prop-2-en-1-yl)magnesium bromide
Bromo(prop-2-en-1-yl)magnesium
Identifiers:
SMILES:
[Br-].[CH2]C=C.[Mg+]
InChI:
InChI=1S/C3H5.BrH.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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 145.28 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Allylmagnesium_bromide None | Legacy Database |
| cas-canonical-smile | Br[Mg]CC=C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5.BrH.Mg/c1-3-2;;/h3H,1-2H2;1H;/q;;+1/p-1 None | Legacy Database |
| cas-inchi-key | InChIKey=FEMBXICCJNZMMC-UHFFFAOYSA-M None | Legacy Database |
| cas-name | Allylmagnesium bromide None | Legacy Database |
| wikipedia-name | Allylmagnesium bromide None | Legacy Database |
| LogP | -2.370309999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.28199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.94250396 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.307999999999993 | RDKit |
