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Molecule
Acetic Acid, 2,2,2-Trifluoro-, Copper(2+) Salt, Hydrate (2:1:?)
CAS: 123333-88-0 · C2H3CuF3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123333-88-0
- Molecular Formula
- C2H3CuF3O3
- Molecular Mass
- 195.58 g/mol
Identifiers
CAS Registry Number
123333-88-0
SMILES
O.O=C(O)C(F)(F)F.[Cu]
InChI Key
AKQGQKFVDGRGJP-UHFFFAOYSA-N
InChI
InChI=1S/C2HF3O2.Cu.H2O/c3-2(4,5)1(6)7;;/h(H,6,7);;1H2
Names and Synonyms
- Acetic Acid, 2,2,2-Trifluoro-, Copper(2+) Salt, Hydrate (2:1:?) Systematic Name
- Acetic acid, 2,2,2-trifluoro-, copper(2+) salt, hydrate (2:1:?) Synonym
- Acetic acid, trifluoro-, copper(2+) salt, hydrate Synonym
- Copper(II) trifluoroacetate hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.58 g/mol | CAS Common Chemistry |
| 195.583 g/mol | RDKit | |
| 196.591 g/mol | chempirical lib | |
| Canonical SMILES | [Cu].O=C(O)C(F)(F)F.O | CAS Common Chemistry |
| InChI | InChI=1S/C2HF3O2.Cu.H2O/c3-2(4,5)1(6)7;;/h(H,6,7);;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AKQGQKFVDGRGJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetic acid, 2,2,2-trifluoro-, copper(2+) salt, hydrate (2:1:?) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 68.8 Ų | RDKit |
| LogP | -0.19390000000000007 | RDKit |
| -0.1939 | RDKit | |
| Molar Refractivity | 17.3046 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 194.93302611599998 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 = 195.58 g/mol. Edit any field — others recompute live.
