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Aluminum Trichloride Hexahydrate
CAS: 7784-13-6 | H12AlCl3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7784-13-6
Molecular Formula:
H12AlCl3O6
Molecular Mass:
241.43 g/mol
Names and Synonyms:
Aluminum Trichloride Hexahydrate
Aluminum chloride (AlCl3), hydrate (1:6)
Aluminum chloride, hexahydrate
Aluminum chloride (AlCl3), hexahydrate
Aluminum trichloride hexahydrate
Aluminum(III) chloride hexahydrate
Identifiers:
SMILES:
O.O.O.O.O.O.[Al+3].[Cl-].[Cl-].[Cl-]
InChI:
InChI=1S/Al.3ClH.6H2O/h;3*1H;6*1H2/q+3;;;;;;;;;/p-3
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 | 241.43 g/mol | CAS Common Chemistry |
| 241.431 g/mol | RDKit | |
| 239.951484774 g/mol | RDKit | |
| Canonical SMILES | Cl[Al](Cl)Cl.O | CAS Common Chemistry |
| InChI | InChI=1S/Al.3ClH.6H2O/h;3*1H;6*1H2/q+3;;;;;;;;;/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=JGDITNMASUZKPW-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Aluminum trichloride hexahydrate | 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 | 189.0 Ų | RDKit |
| LogP | -14.316999999999997 | RDKit |
| Molar Refractivity | 27.436799999999995 | RDKit |
