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Molecule
4,6-Dichloro-2-Ethoxypyrimidine
CAS: 40758-65-4 · C6H6Cl2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40758-65-4
- Molecular Formula
- C6H6Cl2N2O
- Molecular Mass
- 193.03 g/mol
Identifiers
CAS Registry Number
40758-65-4
SMILES
CCOc1nc(Cl)cc(Cl)n1
InChI Key
CVMAOIALLIBNNZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6Cl2N2O/c1-2-11-6-9-4(7)3-5(8)10-6/h3H,2H2,1H3
Names and Synonyms
- 4,6-Dichloro-2-Ethoxypyrimidine Systematic Name
- Pyrimidine, 4,6-dichloro-2-ethoxy- Synonym
- 4,6-Dichloro-2-ethoxypyrimidine Synonym
- 2-Ethoxy-4,6-dichloropyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.03 g/mol | CAS Common Chemistry |
| 193.03300000000002 g/mol | RDKit | |
| 193.033 g/mol | RDKit | |
| 193.027 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(N=C(Cl)C1)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H6Cl2N2O/c1-2-11-6-9-4(7)3-5(8)10-6/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CVMAOIALLIBNNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,6-Dichloro-2-ethoxypyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.010000000000005 Ų | RDKit |
| 35.01 Ų | RDKit | |
| 33.95 Ų | chempirical lib | |
| LogP | 2.1821 | RDKit |
| Molar Refractivity | 43.22100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 191.985718172 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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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 = 193.03 g/mol. Edit any field — others recompute live.
