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Molecule
Trichlorotrimethyldialuminum
CAS: 12542-85-7 · C3H9Al2Cl3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12542-85-7
- Molecular Formula
- C3H9Al2Cl3
- Molecular Mass
- 205.43 g/mol
Identifiers
CAS Registry Number
12542-85-7
SMILES
[Al+3].[Al+3].[CH3-].[CH3-].[CH3-].[Cl-].[Cl-].[Cl-]
InChI Key
VHFCZYJUMNCBKO-UHFFFAOYSA-K
InChI
InChI=1S/3CH3.2Al.3ClH/h3*1H3;;;3*1H/q3*-1;2*+3;;;/p-3
Names and Synonyms
- Trichlorotrimethyldialuminum Common Name
- Aluminum, trichlorotrimethyldi- Synonym
- Trichlorotrimethyldialuminum Synonym
- Methylaluminum sesquichloride Synonym
- Al2Me3Cl3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.43 g/mol | CAS Common Chemistry |
| 205.428 g/mol | RDKit | |
| 217.515 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-][Al+3]1([Cl-][Al+3]([Cl-]1)([CH3-])[CH3-])[CH3-] | CAS Common Chemistry |
| InChI | InChI=1S/3CH3.2Al.3ClH/h3*1H3;;;3*1H/q3*-1;2*+3;;;/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=VHFCZYJUMNCBKO-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Trichlorotrimethyldialuminum | 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 | -8.398730000000006 | RDKit |
| -8.3987 | RDKit | |
| Molar Refractivity | 30.749999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 203.940060588 g/mol | RDKit |
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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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 205.43 g/mol. Edit any field — others recompute live.
