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Molecule
4-Chloro-6-Ethyl-5-Fluoropyrimidine
CAS: 137234-74-3 · C6H6ClFN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 137234-74-3
- Molecular Formula
- C6H6ClFN2
- Molecular Mass
- 160.58 g/mol
Identifiers
CAS Registry Number
137234-74-3
SMILES
CCc1ncnc(Cl)c1F
InChI Key
LKTGVRWVTAJGMS-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClFN2/c1-2-4-5(8)6(7)10-3-9-4/h3H,2H2,1H3
Names and Synonyms
- 4-Chloro-6-Ethyl-5-Fluoropyrimidine Systematic Name
- Pyrimidine, 4-chloro-6-ethyl-5-fluoro- Synonym
- 4-Chloro-6-ethyl-5-fluoropyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.58 g/mol | CAS Common Chemistry |
| 160.57899999999998 g/mol | RDKit | |
| 160.579 g/mol | RDKit | |
| 160.576 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C(Cl)=NC=NC1CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClFN2/c1-2-4-5(8)6(7)10-3-9-4/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LKTGVRWVTAJGMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-6-ethyl-5-fluoropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 1.8315000000000001 | RDKit |
| 1.8315 | RDKit | |
| Molar Refractivity | 36.37800000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 160.020354092 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 = 160.58 g/mol. Edit any field — others recompute live.
