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Lithium Trifluoroacetate
CAS: 2923-17-3 | C2HF3LiO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2923-17-3
Molecular Formula:
C2HF3LiO2
Molecular Mass:
120.96 g/mol
Names and Synonyms:
Lithium Trifluoroacetate
Acetic acid, 2,2,2-trifluoro-, lithium salt (1:1)
Acetic acid, trifluoro-, lithium salt
Lithium trifluoroacetate
Identifiers:
SMILES:
O=C(O)C(F)(F)F.[Li]
InChI:
InChI=1S/C2HF3O2.Li/c3-2(4,5)1(6)7;/h(H,6,7);
Key Properties
Melting Point
250 °C
CAS Common Chemistry
Density
1.74 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.96 g/mol | CAS Common Chemistry |
| 120.96300000000002 g/mol | RDKit | |
| 121.00886848200001 g/mol | RDKit | |
| Density | 1.74 g/cm³ | CAS Common Chemistry |
| 1.743 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Li].O=C(O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C2HF3O2.Li/c3-2(4,5)1(6)7;/h(H,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=NBVMCMSJGNOOCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250 °C | CAS Common Chemistry |
| Name | Lithium 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 | RDKit |
