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Molecule
4-Chloro-2,6-Dimethoxypyrimidine
CAS: 6320-15-6 · C6H7ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6320-15-6
- Molecular Formula
- C6H7ClN2O2
- Molecular Mass
- 174.59 g/mol
Identifiers
CAS Registry Number
6320-15-6
SMILES
COc1cc(Cl)nc(OC)n1
InChI Key
JHNRTJRDRWKAIW-UHFFFAOYSA-N
InChI
InChI=1S/C6H7ClN2O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3
Names and Synonyms
- 4-Chloro-2,6-Dimethoxypyrimidine Systematic Name
- Pyrimidine, 4-chloro-2,6-dimethoxy- Synonym
- 4-Chloro-2,6-dimethoxypyrimidine Synonym
- 6-Chloro-2,4-dimethoxypyrimidine Synonym
- 2,4-Dimethoxy-6-chloropyrimidine Synonym
- NSC 31796 Synonym
- 2,6-Dimethoxypyrimidin-4-yl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.59 g/mol | CAS Common Chemistry |
| 174.58700000000002 g/mol | RDKit | |
| 174.587 g/mol | RDKit | |
| 174.584 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(N=C(OC)C1)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H7ClN2O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JHNRTJRDRWKAIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-165 °C (decomp) | CAS Common Chemistry |
| Name | 4-Chloro-2,6-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 | 1.1471999999999998 | RDKit |
| 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
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| 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 = 174.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7ClN2O2.
