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Molecule
(4-Methoxyphenyl)Magnesium Bromide
CAS: 13139-86-1 · C7H7BrMgO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13139-86-1
- Molecular Formula
- C7H7BrMgO
- Molecular Mass
- 211.34 g/mol
Identifiers
CAS Registry Number
13139-86-1
SMILES
COC1=CC=C=C[CH]1.[Br-].[Mg+]
InChI Key
JKXAZEXIOPFJSC-UHFFFAOYSA-M
InChI
InChI=1S/C7H7O.BrH.Mg/c1-8-7-5-3-2-4-6-7;;/h3-6H,1H3;1H;/q;;+1/p-1
Names and Synonyms
- (4-Methoxyphenyl)Magnesium Bromide Common Name
- Magnesium, bromo(4-methoxyphenyl)- Synonym
- Magnesium, bromo(p-methoxyphenyl)- Synonym
- p-Methoxyphenylmagnesium bromide Synonym
- Bromo(4-methoxyphenyl)magnesium Synonym
- Bromo(p-methoxyphenyl)magnesium Synonym
- p-Anisylmagnesium bromide Synonym
- 4-Anisylmagnesium bromide Synonym
- (p-Anisyl)bromomagnesium Synonym
- (4-Methoxyphenyl)magnesium bromide Synonym
- p-Anisol magnesium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.34 g/mol | CAS Common Chemistry |
| 211.34099999999998 g/mol | RDKit | |
| 211.341 g/mol | RDKit | |
| 214.365 g/mol | chempirical lib | |
| 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 |
| -1.9309 | RDKit | |
| Molar Refractivity | 37.79900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 209.953068644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
External Resources
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MW = 211.34 g/mol. Edit any field — others recompute live.
