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Molecule
2-Chloro-4,6-Dimethoxypyrimidine
CAS: 13223-25-1 · C6H7ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13223-25-1
- Molecular Formula
- C6H7ClN2O2
- Molecular Mass
- 174.59 g/mol
Identifiers
CAS Registry Number
13223-25-1
SMILES
COc1cc(OC)nc(Cl)n1
InChI Key
PBEKEFWBLFBSGQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H7ClN2O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3
Names and Synonyms
- 2-Chloro-4,6-Dimethoxypyrimidine Systematic Name
- Pyrimidine, 2-chloro-4,6-dimethoxy- Synonym
- 2-Chloro-4,6-dimethoxypyrimidine Synonym
- 4,6-Dimethoxy-2-chloropyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.59 g/mol | CAS Common Chemistry |
| 174.587 g/mol | RDKit | |
| 174.584 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(OC)C=C(N1)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H7ClN2O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PBEKEFWBLFBSGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C @ Solvent: Isopropanol, Water | CAS Common Chemistry |
| Name | 2-Chloro-4,6-dimethoxypyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.24 Ų | RDKit |
| 43.18 Ų | chempirical lib | |
| LogP | 1.1472 | RDKit |
| Molar Refractivity | 40.146000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 174.019605144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 174.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7ClN2O2.
