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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
Names and Synonyms:
Chlorobis(2-Methylpropyl)Aluminum
Aluminum, chlorobis(2-methylpropyl)-
Aluminum, chlorodiisobutyl-
Diisobutylaluminum chloride
Chlorobis(2-methylpropyl)aluminum
Diisobutylaluminum monochloride
Chlorodiisobutylaluminum
Diisobutylchloroaluminum
Bis(isobutyl)aluminum chloride
Diisobutylaluminium chloride
Identifiers:
SMILES:
[Al+].[CH2]C(C)C.[CH2]C(C)C.[Cl-]
InChI:
InChI=1S/2C4H9.Al.ClH/c2*1-4(2)3;;/h2*4H,1H2,2-3H3;;1H/q;;+1;/p-1
Key Properties
Boiling Point
108 °C @ Press: 0.98 Torr
CAS Common Chemistry
Melting Point
-40 °C
CAS Common Chemistry
Density
0.91 g/cm³
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 | 176.67 g/mol | CAS Common Chemistry |
| 176.667 g/mol | RDKit | |
| 176.09124188599998 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9118 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 108 °C @ Press: 0.98 Torr | 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 |
| Molar Refractivity | 46.14400000000002 | RDKit |
