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Tert-Butylmagnesium Chloride
CAS: 677-22-5 | C4H9ClMg
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
677-22-5
Molecular Formula:
C4H9ClMg
Molecular Weight:
116.874 g/mol
Names and Synonyms:
Tert-Butylmagnesium Chloride
Magnesium, tert-butylchloro-
Magnesium, chloro(1,1-dimethylethyl)-
tert-Butylmagnesium chloride
Chloro(1,1-dimethylethyl)magnesium
tert-Butylchloromagnesium
(1,1-Dimethylethyl)magnesium chloride
t-Butylmagnesium chloride
Identifiers:
SMILES:
C[C](C)C.[Cl-].[Mg+]
InChI:
InChI=1S/C4H9.ClH.Mg/c1-4(2)3;;/h1-3H3;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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 116.87 g/mol | Legacy Database |
| cas-canonical-smile | Cl[Mg]C(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9.ClH.Mg/c1-4(2)3;;/h1-3H3;1H;/q;;+1/p-1 None | Legacy Database |
| cas-inchi-key | InChIKey=ZDRJSYVHDMFHSC-UHFFFAOYSA-M None | Legacy Database |
| cas-name | tert-Butylmagnesium chloride None | Legacy Database |
| LogP | -1.756209999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.874 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.02431966799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.018999999999988 | RDKit |
