Back to Search
Molecule
5-Pyrimidinecarboxylic Acid, 2,4-Dichloro-, Ethyl Ester
CAS: 51940-64-8 · C7H6Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51940-64-8
- Molecular Formula
- C7H6Cl2N2O2
- Molecular Mass
- 221.04 g/mol
Identifiers
CAS Registry Number
51940-64-8
SMILES
CCOC(=O)c1cnc(Cl)nc1Cl
InChI Key
SRJBDGLSCPDXBL-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl2N2O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3
Names and Synonyms
- 5-Pyrimidinecarboxylic Acid, 2,4-Dichloro-, Ethyl Ester Systematic Name
- 5-Pyrimidinecarboxylic acid, 2,4-dichloro-, ethyl ester Synonym
- Ethyl 2,4-dichloro-5-pyrimidinecarboxylate Synonym
- 2,4-Dichloro-5-carbethoxypyrimidine Synonym
- 5-Carbethoxy-2,4-dichloropyrimidine Synonym
- 2,4-Dichloro-5-ethoxycarbonylpyrimidine Synonym
- 2,4-Dichloro-5-carboethoxypyrimidine Synonym
- 2,4-Dichloropyrimidine-5-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.04 g/mol | CAS Common Chemistry |
| 221.043 g/mol | RDKit | |
| 221.037 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CN=C(Cl)N=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2N2O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SRJBDGLSCPDXBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36-37 °C | CAS Common Chemistry |
| Name | 5-Pyrimidinecarboxylic acid, 2,4-dichloro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.08 Ų | RDKit |
| 51.02 Ų | chempirical lib | |
| LogP | 1.9601 | RDKit |
| Molar Refractivity | 48.00850000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 219.980632792 g/mol | RDKit |
| Boiling Point | 148-150 °C @ 19-20 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 221.04 g/mol. Edit any field — others recompute live.
