Back to Search
Molecule
5-Pyrimidinecarboxylic Acid, 2-Chloro-, Ethyl Ester
CAS: 89793-12-4 · C7H7ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89793-12-4
- Molecular Formula
- C7H7ClN2O2
- Molecular Mass
- 186.60 g/mol
Identifiers
CAS Registry Number
89793-12-4
SMILES
CCOC(=O)c1cnc(Cl)nc1
InChI Key
IEMKQRSOAOPKRJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClN2O2/c1-2-12-6(11)5-3-9-7(8)10-4-5/h3-4H,2H2,1H3
Names and Synonyms
- 5-Pyrimidinecarboxylic Acid, 2-Chloro-, Ethyl Ester Synonym
- 5-Pyrimidinecarboxylic acid, 2-chloro-, ethyl ester Synonym
- 2-Chloro-5-(ethoxycarbonyl)pyrimidine Synonym
- 2-Chloropyrimidine-5-carboxylic acid ethyl ester Synonym
- Ethyl 2-chloro-5-pyrimidinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.60 g/mol | CAS Common Chemistry |
| 186.598 g/mol | RDKit | |
| 186.595 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CN=C(Cl)N=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClN2O2/c1-2-12-6(11)5-3-9-7(8)10-4-5/h3-4H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IEMKQRSOAOPKRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | 5-Pyrimidinecarboxylic acid, 2-chloro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.3067 | RDKit |
| Molar Refractivity | 42.998500000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 186.019605144 g/mol | RDKit |
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 = 186.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClN2O2.
