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Pyridinium Trifluoroacetate
CAS: 464-05-1 | C7H6F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
464-05-1
Molecular Formula:
C7H6F3NO2
Molecular Mass:
193.12 g/mol
Names and Synonyms:
Pyridinium Trifluoroacetate
Acetic acid, 2,2,2-trifluoro-, compd. with pyridine (1:1)
Pyridine, trifluoroacetate
Acetic acid, trifluoro-, compd. with pyridine (1:1)
Trifluoroacetic acid-pyridine complex
Pyridinium trifluoroacetate
NSC 211755
Identifiers:
SMILES:
O=C(O)C(F)(F)F.c1ccncc1
InChI:
InChI=1S/C5H5N.C2HF3O2/c1-2-4-6-5-3-1;3-2(4,5)1(6)7/h1-5H;(H,6,7)
Key Properties
Melting Point
82-83 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.12 g/mol | CAS Common Chemistry |
| 193.12400000000005 g/mol | RDKit | |
| 193.035063092 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(F)(F)F.N=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N.C2HF3O2/c1-2-4-6-5-3-1;3-2(4,5)1(6)7/h1-5H;(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=NRTYMEPCRDJMPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C | CAS Common Chemistry |
| Name | Pyridinium trifluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 1.7149 | RDKit |
| Molar Refractivity | 37.92780000000002 | RDKit |
