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4-Fluorophenylmagnesium Bromide
CAS: 352-13-6 | C6H4BrFMg
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
352-13-6
Molecular Formula:
C6H4BrFMg
Molecular Mass:
199.31 g/mol
Names and Synonyms:
4-Fluorophenylmagnesium Bromide
Magnesium, bromo(4-fluorophenyl)-
p-Fluorophenylmagnesium bromide
Magnesium, bromo(p-fluorophenyl)-
Bromo(4-fluorophenyl)magnesium
Benzene, fluoro-, magnesium complex
Bromo(p-fluorophenyl)magnesium
4-Fluorophenylmagnesium bromide
Identifiers:
SMILES:
FC1=CC=C=C[CH]1.[Br-].[Mg+]
InChI:
InChI=1S/C6H4F.BrH.Mg/c7-6-4-2-1-3-5-6;;/h2-5H;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 |
|---|
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 | 199.31 g/mol | CAS Common Chemistry |
| 199.305 g/mol | RDKit | |
| 197.933082148 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C([Mg]Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4F.BrH.Mg/c7-6-4-2-1-3-5-6;;/h2-5H;1H;/q;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QYBFFRXNNFXREA-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | 4-Fluorophenylmagnesium 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 | -1.6078099999999997 | RDKit |
| Molar Refractivity | 31.897999999999996 | RDKit |
