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4,6-Dichloro-2-Ethoxypyrimidine
CAS: 40758-65-4 | C6H6Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40758-65-4
Molecular Formula:
C6H6Cl2N2O
Molecular Mass:
193.03 g/mol
Names and Synonyms:
4,6-Dichloro-2-Ethoxypyrimidine
Pyrimidine, 4,6-dichloro-2-ethoxy-
4,6-Dichloro-2-ethoxypyrimidine
2-Ethoxy-4,6-dichloropyrimidine
Identifiers:
SMILES:
CCOc1nc(Cl)cc(Cl)n1
InChI:
InChI=1S/C6H6Cl2N2O/c1-2-11-6-9-4(7)3-5(8)10-6/h3H,2H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.03 g/mol | CAS Common Chemistry |
| 193.03300000000002 g/mol | RDKit | |
| 191.985718172 g/mol | RDKit | |
| 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 |
| LogP | 2.1821 | RDKit |
| Molar Refractivity | 43.22100000000002 | RDKit |
