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Molecule
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
Identifiers
CAS Registry Number
1589-82-8
SMILES
C=C1[CH]C=CC=C1.[Br-].[Mg+]
InChI Key
UHPSYHZSDNXIHK-UHFFFAOYSA-M
InChI
InChI=1S/C7H7.BrH.Mg/c1-7-5-3-2-4-6-7;;/h2-6H,1H2;1H;/q;;+1/p-1
Names and Synonyms
- Benzylmagnesium Bromide Synonym
- Magnesium, bromo(phenylmethyl)- Synonym
- Magnesium, benzylbromo- Synonym
- Benzylmagnesium bromide Synonym
- Bromo(phenylmethyl)magnesium Synonym
- Benzylbromomagnesium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.34 g/mol | CAS Common Chemistry |
| 195.34199999999998 g/mol | RDKit | |
| 195.342 g/mol | RDKit | |
| 198.366 g/mol | chempirical lib | |
| 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 |
| -1.5039 | RDKit | |
| Molar Refractivity | 37.474000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 193.958154024 g/mol | RDKit |
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 = 195.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7BrMg.
