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Molecule
Phenylmagnesium Chloride
CAS: 100-59-4 · C6H5ClMg
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100-59-4
- Molecular Formula
- C6H5ClMg
- Molecular Mass
- 136.86 g/mol
Identifiers
CAS Registry Number
100-59-4
SMILES
[Cl-].[Mg+].[c]1ccccc1
InChI Key
GQONLASZRVFGHI-UHFFFAOYSA-M
InChI
InChI=1S/C6H5.ClH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1
Names and Synonyms
- Phenylmagnesium Chloride Common Name
- Magnesium, chlorophenyl- Synonym
- Magnesium, phenyl-, chloride Synonym
- Chlorophenylmagnesium Synonym
- Phenylmagnesium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.86 g/mol | CAS Common Chemistry |
| 136.86399999999998 g/mol | RDKit | |
| 136.864 g/mol | RDKit | |
| 140.893 g/mol | chempirical lib | |
| Canonical SMILES | Cl[Mg]C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5.ClH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GQONLASZRVFGHI-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 89-90 °C | CAS Common Chemistry |
| Name | Phenylmagnesium chloride | 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 | 135.99301954 g/mol | RDKit |
| Boiling Point | 230 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 136.86 g/mol. Edit any field — others recompute live.
