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2-Methylphenylmagnesium Bromide
CAS: 932-31-0 | C7H7BrMg
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
932-31-0
Molecular Formula:
C7H7BrMg
Molecular Mass:
195.34 g/mol
Names and Synonyms:
2-Methylphenylmagnesium Bromide
Magnesium, bromo(2-methylphenyl)-
Magnesium, bromo-o-tolyl-
o-Tolylmagnesium bromide
Bromo(2-methylphenyl)magnesium
2-Methylphenylmagnesium bromide
2-Tolylmagnesium bromide
Bromo-o-tolylmagnesium
o-Methylphenylmagnesium bromide
Ortho-methylphenylmagnesium bromide
Identifiers:
SMILES:
Cc1[c]cccc1.[Br-].[Mg+]
InChI:
InChI=1S/C7H7.BrH.Mg/c1-7-5-3-2-4-6-7;;/h2-5H,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 | 195.34 g/mol | CAS Common Chemistry |
| 195.34199999999998 g/mol | RDKit | |
| 193.958154024 g/mol | RDKit | |
| Canonical SMILES | Br[Mg]C=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7.BrH.Mg/c1-7-5-3-2-4-6-7;;/h2-5H,1H3;1H;/q;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=DVXDIGKNJYSMFM-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | 2-Methylphenylmagnesium 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 | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -1.5815899999999994 | RDKit |
| Molar Refractivity | 35.769 | RDKit |
