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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
Names and Synonyms:
Butylmagnesium Chloride
Magnesium, butylchloro-
Butylmagnesium chloride
Butylchloromagnesium
n-Butylmagnesium chloride
Butylmagnesiumm chloride
Identifiers:
SMILES:
[CH2]CCC.[Cl-].[Mg+]
InChI:
InChI=1S/C4H9.ClH.Mg/c1-3-4-2;;/h1,3-4H2,2H3;1H;/q;;+1/p-1
Key Properties
Boiling Point
132-134 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
210 °C (decomp)
CAS Common Chemistry
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 | 116.87 g/mol | CAS Common Chemistry |
| 116.874 g/mol | RDKit | |
| 116.02431966799999 g/mol | RDKit | |
| Boiling Point | 132-134 °C @ Press: 1 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 26.018999999999988 | RDKit |
