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Molecule
Ammonium Trifluoroacetate
CAS: 3336-58-1 · C2H4F3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3336-58-1
- Molecular Formula
- C2H4F3NO2
- Molecular Mass
- 131.05 g/mol
Identifiers
CAS Registry Number
3336-58-1
SMILES
N.O=C(O)C(F)(F)F
InChI Key
YCNIBOIOWCTRCL-UHFFFAOYSA-N
InChI
InChI=1S/C2HF3O2.H3N/c3-2(4,5)1(6)7;/h(H,6,7);1H3
Names and Synonyms
- Ammonium Trifluoroacetate Common Name
- Acetic acid, 2,2,2-trifluoro-, ammonium salt (1:1) Synonym
- Acetic acid, trifluoro-, ammonium salt Synonym
- Ammonium trifluoroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.05 g/mol | CAS Common Chemistry |
| 131.053 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(F)(F)F.N | CAS Common Chemistry |
| InChI | InChI=1S/C2HF3O2.H3N/c3-2(4,5)1(6)7;/h(H,6,7);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YCNIBOIOWCTRCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124 °C | CAS Common Chemistry |
| Name | Ammonium trifluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.3 Ų | RDKit |
| LogP | 0.7952999999999999 | RDKit |
| 0.7953 | RDKit | |
| Molar Refractivity | 18.7129 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 131.019413028 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 131.05 g/mol. Edit any field — others recompute live.
