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Molecule
Chlorobis(2-Methylpropyl)Aluminum
CAS: 1779-25-5 · C8H18AlCl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1779-25-5
- Molecular Formula
- C8H18AlCl
- Molecular Mass
- 176.67 g/mol
Identifiers
CAS Registry Number
1779-25-5
SMILES
[Al+].[CH2]C(C)C.[CH2]C(C)C.[Cl-]
InChI Key
HQMRIBYCTLBDAK-UHFFFAOYSA-M
InChI
InChI=1S/2C4H9.Al.ClH/c2*1-4(2)3;;/h2*4H,1H2,2-3H3;;1H/q;;+1;/p-1
Names and Synonyms
- Chlorobis(2-Methylpropyl)Aluminum Synonym
- Aluminum, chlorobis(2-methylpropyl)- Synonym
- Aluminum, chlorodiisobutyl- Synonym
- Diisobutylaluminum chloride Synonym
- Chlorobis(2-methylpropyl)aluminum Synonym
- Diisobutylaluminum monochloride Synonym
- Chlorodiisobutylaluminum Synonym
- Diisobutylchloroaluminum Synonym
- Bis(isobutyl)aluminum chloride Synonym
- Diisobutylaluminium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.67 g/mol | CAS Common Chemistry |
| 176.667 g/mol | RDKit | |
| 180.696 g/mol | chempirical lib | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9118 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | Cl[Al](CC(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/2C4H9.Al.ClH/c2*1-4(2)3;;/h2*4H,1H2,2-3H3;;1H/q;;+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=HQMRIBYCTLBDAK-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | -40 °C | CAS Common Chemistry |
| Name | Chlorobis(2-methylpropyl)aluminum | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | -0.4238199999999994 | RDKit |
| -0.4238 | RDKit | |
| Molar Refractivity | 46.14400000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 176.09124188599998 g/mol | RDKit |
| Boiling Point | 108 °C @ 0.98 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 176.67 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
