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(4-Chlorophenyl)Magnesium Bromide
CAS: 873-77-8 | C6H4BrClMg
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
873-77-8
Molecular Formula:
C6H4BrClMg
Molecular Mass:
215.76 g/mol
Names and Synonyms:
(4-Chlorophenyl)Magnesium Bromide
Magnesium, bromo(4-chlorophenyl)-
Magnesium, bromo(p-chlorophenyl)-
p-Chlorophenylmagnesium bromide
Bromo(4-chlorophenyl)magnesium
(4-Chlorophenyl)magnesium bromide
Identifiers:
SMILES:
ClC1=CC=C=C[CH]1.[Br-].[Mg+]
InChI:
InChI=1S/C6H4Cl.BrH.Mg/c7-6-4-2-1-3-5-6;;/h2-5H;1H;/q;;+1/p-1
Key Properties
Boiling Point
115 °C @ Press: 0.04 Torr
CAS Common Chemistry
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 | 215.76 g/mol | CAS Common Chemistry |
| 213.903531608 g/mol | RDKit | |
| Boiling Point | 115 °C @ Press: 0.04 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C([Mg]Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl.BrH.Mg/c7-6-4-2-1-3-5-6;;/h2-5H;1H;/q;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=CDEMHJCJMMOFMB-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | (4-Chlorophenyl)magnesium 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 | -1.3385099999999999 | RDKit |
| Molar Refractivity | 36.64300000000001 | RDKit |
