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Molecule
Butylmagnesium Chloride
CAS: 693-04-9 · C4H9ClMg
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 693-04-9
- Molecular Formula
- C4H9ClMg
- Molecular Mass
- 116.87 g/mol
Identifiers
CAS Registry Number
693-04-9
SMILES
[CH2]CCC.[Cl-].[Mg+]
InChI Key
UUNGXYVLXYGZKH-UHFFFAOYSA-M
InChI
InChI=1S/C4H9.ClH.Mg/c1-3-4-2;;/h1,3-4H2,2H3;1H;/q;;+1/p-1
Names and Synonyms
- Butylmagnesium Chloride Common Name
- Magnesium, butylchloro- Synonym
- Butylmagnesium chloride Synonym
- Butylchloromagnesium Synonym
- n-Butylmagnesium chloride Synonym
- Butylmagnesiumm chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.87 g/mol | CAS Common Chemistry |
| 116.874 g/mol | RDKit | |
| 119.895 g/mol | chempirical lib | |
| Canonical SMILES | Cl[Mg]CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9.ClH.Mg/c1-3-4-2;;/h1,3-4H2,2H3;1H;/q;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=UUNGXYVLXYGZKH-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 210 °C (decomp) | CAS Common Chemistry |
| Name | Butylmagnesium chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -1.756209999999998 | RDKit |
| -1.7562 | RDKit | |
| Molar Refractivity | 26.018999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 116.02431966799999 g/mol | RDKit |
| Boiling Point | 132-134 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 116.87 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9ClMg.
