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Aluminum Fluoride (Alf3), Trihydrate
CAS: 15098-87-0 | H6AlF3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15098-87-0
Molecular Formula:
H6AlF3O3
Molecular Weight:
138.02100000000002 g/mol
Names and Synonyms:
Aluminum Fluoride (Alf3), Trihydrate
Aluminum trifluoride trihydrate
Aluminum fluoride, trihydrate
Aluminum fluoride (AlF3), trihydrate
Identifiers:
SMILES:
O.O.O.[Al+3].[F-].[F-].[F-]
InChI:
InChI=1S/Al.3FH.3H2O/h;3*1H;3*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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.02100000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.00844234200002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 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 | 94.5 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -11.842899999999998 | RDKit |
| molecular_mass | 138.02 g/mol | Legacy Database |
| cas-canonical-smile | F[Al](F)F.O None | Legacy Database |
| cas-inchi | InChI=1S/Al.3FH.3H2O/h;3*1H;3*1H2/q+3;;;;;;/p-3 None | Legacy Database |
| cas-inchi-key | InChIKey=BKLZIAYVINRQEJ-UHFFFAOYSA-K None | Legacy Database |
| cas-name | Aluminum fluoride (AlF3), trihydrate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 16.595399999999998 | RDKit |
