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Molecule
Thallium(Iii) Trifluoroacetate
CAS: 23586-53-0 · C2HF3O2Tl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23586-53-0
- Molecular Formula
- C2HF3O2Tl
- Molecular Mass
- 318.41 g/mol
Identifiers
CAS Registry Number
23586-53-0
SMILES
O=C(O)C(F)(F)F.[Tl]
InChI Key
QGLVSUMFDCLRPK-UHFFFAOYSA-N
InChI
InChI=1S/C2HF3O2.Tl/c3-2(4,5)1(6)7;/h(H,6,7);
Names and Synonyms
- Thallium(Iii) Trifluoroacetate Common Name
- Acetic acid, 2,2,2-trifluoro-, thallium(3+) salt (3:1) Synonym
- Acetic acid, trifluoro-, thallium(3+) salt Synonym
- Thallium(III) trifluoroacetate Synonym
- Thallium tris(trifluoroacetate) Synonym
- Tris(trifluoroacetato)thallium Synonym
- Thallic trifluoroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.41 g/mol | CAS Common Chemistry |
| 318.40500000000003 g/mol | RDKit | |
| 318.967291432 g/mol | RDKit | |
| 319.41 g/mol | chempirical lib | |
| Canonical SMILES | [Tl].O=C(O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C2HF3O2.Tl/c3-2(4,5)1(6)7;/h(H,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=QGLVSUMFDCLRPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Thallium(III) trifluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.2525 | RDKit |
| Molar Refractivity | 19.4448 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 318.405 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 318.41 g/mol. Edit any field — others recompute live.
