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Molecule
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
Identifiers
CAS Registry Number
464-05-1
SMILES
O=C(O)C(F)(F)F.c1ccncc1
InChI Key
NRTYMEPCRDJMPZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N.C2HF3O2/c1-2-4-6-5-3-1;3-2(4,5)1(6)7/h1-5H;(H,6,7)
Names and Synonyms
- Pyridinium Trifluoroacetate Common Name
- Acetic acid, 2,2,2-trifluoro-, compd. with pyridine (1:1) Synonym
- Pyridine, trifluoroacetate Synonym
- Acetic acid, trifluoro-, compd. with pyridine (1:1) Synonym
- Trifluoroacetic acid-pyridine complex Synonym
- Pyridinium trifluoroacetate Synonym
- NSC 211755 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.12 g/mol | CAS Common Chemistry |
| 193.12400000000005 g/mol | RDKit | |
| 193.124 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 |
| 49.66 Ų | chempirical lib | |
| LogP | 1.7149 | RDKit |
| 1.59 | chempirical lib | |
| Molar Refractivity | 37.92780000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 193.035063092 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 193.12 g/mol. Edit any field — others recompute live.
