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Molecule
5-Chloro-2,4,6-Trifluoropyrimidine
CAS: 697-83-6 · C4ClF3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 697-83-6
- Molecular Formula
- C4ClF3N2
- Molecular Mass
- 168.51 g/mol
Identifiers
CAS Registry Number
697-83-6
SMILES
Fc1nc(F)c(Cl)c(F)n1
InChI Key
GOYNRDSJTYLXBU-UHFFFAOYSA-N
InChI
InChI=1S/C4ClF3N2/c5-1-2(6)9-4(8)10-3(1)7
Names and Synonyms
- 5-Chloro-2,4,6-Trifluoropyrimidine Systematic Name
- Pyrimidine, 5-chloro-2,4,6-trifluoro- Synonym
- 5-Chloro-2,4,6-trifluoropyrimidine Synonym
- 2,4,6-Trifluoro-5-chloropyrimidine Synonym
- Trifluoro-5-chloropyrimidine Synonym
- 5-Chloroperfluoropyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.51 g/mol | CAS Common Chemistry |
| 168.505 g/mol | RDKit | |
| 168.502 g/mol | chempirical lib | |
| Boiling Point | 114.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1N=C(F)C(Cl)=C(F)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4ClF3N2/c5-1-2(6)9-4(8)10-3(1)7 | CAS Common Chemistry |
| InChI Key | InChIKey=GOYNRDSJTYLXBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-2,4,6-trifluoropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.5473 | RDKit |
| Molar Refractivity | 26.916000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.97021034 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 = 168.51 g/mol. Edit any field — others recompute live.
