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Molecule
Phenylmagnesium Bromide
CAS: 100-58-3 · C6H5BrMg
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100-58-3
- Molecular Formula
- C6H5BrMg
- Molecular Mass
- 181.32 g/mol
Identifiers
CAS Registry Number
100-58-3
SMILES
[Br-].[Mg+].[c]1ccccc1
InChI Key
ANRQGKOBLBYXFM-UHFFFAOYSA-M
InChI
InChI=1S/C6H5.BrH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1
Names and Synonyms
- Phenylmagnesium Bromide Common Name
- Magnesium, bromophenyl- Synonym
- Phenylmagnesium bromide Synonym
- Bromophenylmagnesium Synonym
- Bromomagnesiobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.32 g/mol | CAS Common Chemistry |
| 181.31500000000003 g/mol | RDKit | |
| 181.315 g/mol | RDKit | |
| 185.347 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylmagnesium_bromide | CAS Common Chemistry |
| Canonical SMILES | Br[Mg]C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5.BrH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ANRQGKOBLBYXFM-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 153-154 °C | CAS Common Chemistry |
| Name | Phenylmagnesium bromide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -1.8900099999999986 | RDKit |
| -1.89 | RDKit | |
| Molar Refractivity | 31.031999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 179.94250395999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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Quick conversion
MW = 181.32 g/mol. Edit any field — others recompute live.
Synthesis
Reactions involving this molecule
Curated and imported reactions where this compound appears as a reactant, catalyst, solvent, or product. Calc-ready entries open the Reaction Scale Calculator pre-anchored on this molecule at 10 mmol; the rest go to the procedure overview.
