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(4-Methoxyphenyl)Magnesium Bromide
CAS: 13139-86-1 | C7H7BrMgO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13139-86-1
Molecular Formula:
C7H7BrMgO
Molecular Mass:
211.34 g/mol
Names and Synonyms:
(4-Methoxyphenyl)Magnesium Bromide
Magnesium, bromo(4-methoxyphenyl)-
Magnesium, bromo(p-methoxyphenyl)-
p-Methoxyphenylmagnesium bromide
Bromo(4-methoxyphenyl)magnesium
Bromo(p-methoxyphenyl)magnesium
p-Anisylmagnesium bromide
4-Anisylmagnesium bromide
(p-Anisyl)bromomagnesium
(4-Methoxyphenyl)magnesium bromide
p-Anisol magnesium bromide
Identifiers:
SMILES:
COC1=CC=C=C[CH]1.[Br-].[Mg+]
InChI:
InChI=1S/C7H7O.BrH.Mg/c1-8-7-5-3-2-4-6-7;;/h3-6H,1H3;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 |
|---|
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 | 211.34 g/mol | CAS Common Chemistry |
| 211.34099999999998 g/mol | RDKit | |
| 209.953068644 g/mol | RDKit | |
| Canonical SMILES | Br[Mg]C1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7O.BrH.Mg/c1-8-7-5-3-2-4-6-7;;/h3-6H,1H3;1H;/q;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=JKXAZEXIOPFJSC-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | (4-Methoxyphenyl)magnesium bromide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | -1.9309099999999983 | RDKit |
| Molar Refractivity | 37.79900000000001 | RDKit |
