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Sumalchlor 50
CAS: 12042-91-0 | HAlClO-
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12042-91-0
Molecular Formula:
HAlClO-
Molecular Weight:
79.442 g/mol
Names and Synonyms:
Sumalchlor 50
Synonym
Megapac 23
Synonym
DelPAC XG
Synonym
Locron LW
Synonym
Takibine 1500
Synonym
Aluminum Chloride Hydroxide (Al2Cl(Oh)5)
Synonym
Aluminum chloride hydroxide (Al2Cl(OH)5)
Synonym
Aluminum chloride (Al2Cl(OH)5)
Synonym
Aluminum chlorhydroxide [Al2(OH)5Cl]
Synonym
Aluminum hydroxide chloride (Al2(OH)5Cl)
Synonym
Aluminum hydroxychloride (Al2(OH)5Cl)
Synonym
Chloropentahydroxydialuminum
Synonym
Aluminum chlorhydrate (Al2(OH)5Cl)
Synonym
Basic aluminum chloride [Al2(OH)5Cl]
Synonym
Aluminum chloride hydroxide [Al2(OH)5Cl]
Synonym
Aluminum chlorohydroxide (Al2(OH)5Cl)
Synonym
Aluminum monochloride pentahydroxide
Synonym
Aluminum chlorohydrate (Al2(OH)5Cl)
Synonym
Locron L
Synonym
PAC 1000
Synonym
Identifiers:
SMILES:
[Al].[Cl].[OH-]
InChI:
InChI=1S/Al.Cl.H2O/h;;1H2/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 | 79.44 g/mol | Legacy Database |
| cas-canonical-smile | [Al].[Cl].[OH-] None | Legacy Database |
| cas-inchi | InChI=1S/Al.Cl.H2O/h;;1H2/p-1 None | Legacy Database |
| cas-inchi-key | InChIKey=ZZALTXOYOKPZRE-UHFFFAOYSA-M None | Legacy Database |
| cas-name | Aluminum chloride hydroxide (Al2Cl(OH)5) None | Legacy Database |
| LogP | 0.13189999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 79.442 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 78.95367954191 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 | 30.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 13.5428 | RDKit |