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Molecule
Sodium Trifluoroacetate
CAS: 2923-18-4 · C2HF3NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2923-18-4
- Molecular Formula
- C2HF3NaO2
- Molecular Mass
- 137.01 g/mol
Identifiers
CAS Registry Number
2923-18-4
SMILES
O=C(O)C(F)(F)F.[Na]
InChI Key
UKXIHEBXRGRYQF-UHFFFAOYSA-N
InChI
InChI=1S/C2HF3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);
Names and Synonyms
- Sodium Trifluoroacetate Synonym
- Acetic acid, 2,2,2-trifluoro-, sodium salt (1:1) Synonym
- Acetic acid, trifluoro-, sodium salt Synonym
- Sodium trifluoroacetate Synonym
- Trifluoroacetic acid, sodium salt Synonym
- Trifluoroacetate sodium Synonym
- Sodium perfluoroacetate Synonym
- Sodium trifluoromethanecarboxylate Synonym
- Sodium 2,2,2-trifluoroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.01 g/mol | CAS Common Chemistry |
| 137.01200000000003 g/mol | RDKit | |
| 137.012 g/mol | RDKit | |
| 138.02 g/mol | chempirical lib | |
| Density | 1.91 g/cm³ | CAS Common Chemistry |
| 1.907 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_trifluoroacetate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C(O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C2HF3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=UKXIHEBXRGRYQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207 °C (decomp) | CAS Common Chemistry |
| Name | Sodium 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 | 136.982633212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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6
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 137.01 g/mol; density = 1.910 g/mL. Edit any field — others recompute live.
