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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 Weight:
136.86399999999998 g/mol
Names and Synonyms:
Phenylmagnesium Chloride
Phenylmagnesium chloride
Chlorophenylmagnesium
Magnesium, phenyl-, chloride
Magnesium, chlorophenyl-
Identifiers:
SMILES:
[Cl-].[Mg+].[c]1ccccc1
InChI:
InChI=1S/C6H5.ClH.Mg/c1-2-4-6-5-3-1;;/h1-5H;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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.86399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.99301954 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.8900099999999986 | RDKit |
| molecular_mass | 136.86 g/mol | Legacy Database |
| cas-boiling-point | 230 °C @ Press: 8 Torr None | Legacy Database |
| cas-canonical-smile | Cl[Mg]C=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5.ClH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1 None | Legacy Database |
| cas-inchi-key | InChIKey=GQONLASZRVFGHI-UHFFFAOYSA-M None | Legacy Database |
| cas-melting-point | 89-90 °C None | Legacy Database |
| cas-name | Phenylmagnesium chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.031999999999996 | RDKit |
