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Molecule
2,4,6-Trifluoropyrimidine
CAS: 696-82-2 · C4HF3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 696-82-2
- Molecular Formula
- C4HF3N2
- Molecular Mass
- 134.06 g/mol
Identifiers
CAS Registry Number
696-82-2
SMILES
Fc1cc(F)nc(F)n1
InChI Key
NTSYSQNAPGMSIH-UHFFFAOYSA-N
InChI
InChI=1S/C4HF3N2/c5-2-1-3(6)9-4(7)8-2/h1H
Names and Synonyms
- 2,4,6-Trifluoropyrimidine Systematic Name
- Pyrimidine, 2,4,6-trifluoro- Synonym
- 2,4,6-Trifluoropyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.06 g/mol | CAS Common Chemistry |
| Boiling Point | 98 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1N=C(F)C=C(F)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4HF3N2/c5-2-1-3(6)9-4(7)8-2/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=NTSYSQNAPGMSIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,6-Trifluoropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 0.8939000000000001 | RDKit |
| 0.8939 | RDKit | |
| Molar Refractivity | 21.906000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 134.009182692 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.
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MW = 134.06 g/mol. Edit any field — others recompute live.
