Back to Search
Benzylmagnesium Bromide
CAS: 1589-82-8 | C7H7BrMg
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1589-82-8
Molecular Formula:
C7H7BrMg
Molecular Mass:
195.34 g/mol
Names and Synonyms:
Benzylmagnesium Bromide
Magnesium, bromo(phenylmethyl)-
Magnesium, benzylbromo-
Benzylmagnesium bromide
Bromo(phenylmethyl)magnesium
Benzylbromomagnesium
Identifiers:
SMILES:
C=C1[CH]C=CC=C1.[Br-].[Mg+]
InChI:
InChI=1S/C7H7.BrH.Mg/c1-7-5-3-2-4-6-7;;/h2-6H,1H2;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 | 195.34 g/mol | CAS Common Chemistry |
| 195.34199999999998 g/mol | RDKit | |
| 193.958154024 g/mol | RDKit | |
| Canonical SMILES | Br[Mg]CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7.BrH.Mg/c1-7-5-3-2-4-6-7;;/h2-6H,1H2;1H;/q;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=UHPSYHZSDNXIHK-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Benzylmagnesium bromide | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | -1.5039099999999996 | RDKit |
| Molar Refractivity | 37.474000000000004 | RDKit |
