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Molecule
Chlorocyclohexylmagnesium
CAS: 931-51-1 · C6H11ClMg
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 931-51-1
- Molecular Formula
- C6H11ClMg
- Molecular Mass
- 142.91 g/mol
Identifiers
CAS Registry Number
931-51-1
SMILES
[CH]1CCCCC1.[Cl-].[Mg+]
InChI Key
WMJMABVHDMRMJA-UHFFFAOYSA-M
InChI
InChI=1S/C6H11.ClH.Mg/c1-2-4-6-5-3-1;;/h1H,2-6H2;1H;/q;;+1/p-1
Names and Synonyms
- Chlorocyclohexylmagnesium Synonym
- Magnesium, chlorocyclohexyl- Synonym
- Chlorocyclohexylmagnesium Synonym
- Cyclohexylmagnesium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.91 g/mol | CAS Common Chemistry |
| 142.912 g/mol | RDKit | |
| 145.933 g/mol | chempirical lib | |
| Canonical SMILES | Cl[Mg]C1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11.ClH.Mg/c1-2-4-6-5-3-1;;/h1H,2-6H2;1H;/q;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=WMJMABVHDMRMJA-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Chlorocyclohexylmagnesium | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | -1.222009999999999 | RDKit |
| -1.222 | RDKit | |
| Molar Refractivity | 33.13899999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| Exact Mass | 142.039969732 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 142.91 g/mol. Edit any field — others recompute live.
