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Molecule
Aluminum Fluoride (Alf3), Trihydrate
CAS: 15098-87-0 · H6AlF3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15098-87-0
- Molecular Formula
- H6AlF3O3
- Molecular Mass
- 138.02 g/mol
Identifiers
CAS Registry Number
15098-87-0
SMILES
O.O.O.[Al+3].[F-].[F-].[F-]
InChI Key
BKLZIAYVINRQEJ-UHFFFAOYSA-K
InChI
InChI=1S/Al.3FH.3H2O/h;3*1H;3*1H2/q+3;;;;;;/p-3
Names and Synonyms
- Aluminum Fluoride (Alf3), Trihydrate Systematic Name
- Aluminum fluoride (AlF3), trihydrate Synonym
- Aluminum fluoride, trihydrate Synonym
- Aluminum trifluoride trihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.02 g/mol | CAS Common Chemistry |
| 138.02100000000002 g/mol | RDKit | |
| 138.021 g/mol | RDKit | |
| 144.069 g/mol | chempirical lib | |
| Canonical SMILES | F[Al](F)F.O | CAS Common Chemistry |
| InChI | InChI=1S/Al.3FH.3H2O/h;3*1H;3*1H2/q+3;;;;;;/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=BKLZIAYVINRQEJ-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Aluminum fluoride (AlF3), trihydrate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.5 Ų | RDKit |
| LogP | -11.842899999999998 | RDKit |
| -11.8429 | RDKit | |
| Molar Refractivity | 16.595399999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.00844234200002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 138.02 g/mol. Edit any field — others recompute live.
