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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
Megapac 23
DelPAC XG
Locron LW
Takibine 1500
Aluminum Chloride Hydroxide (Al2Cl(Oh)5)
Aluminum chloride hydroxide (Al2Cl(OH)5)
Aluminum chloride (Al2Cl(OH)5)
Aluminum chlorhydroxide [Al2(OH)5Cl]
Aluminum hydroxide chloride (Al2(OH)5Cl)
Aluminum hydroxychloride (Al2(OH)5Cl)
Chloropentahydroxydialuminum
Aluminum chlorhydrate (Al2(OH)5Cl)
Basic aluminum chloride [Al2(OH)5Cl]
Aluminum chloride hydroxide [Al2(OH)5Cl]
Aluminum chlorohydroxide (Al2(OH)5Cl)
Aluminum monochloride pentahydroxide
Aluminum chlorohydrate (Al2(OH)5Cl)
Locron L
PAC 1000
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 |
