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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
Names and Synonyms:
5-Pyrimidinecarboxylic Acid, 2-Chloro-, Ethyl Ester
5-Pyrimidinecarboxylic acid, 2-chloro-, ethyl ester
2-Chloro-5-(ethoxycarbonyl)pyrimidine
2-Chloropyrimidine-5-carboxylic acid ethyl ester
Ethyl 2-chloro-5-pyrimidinecarboxylate
Identifiers:
SMILES:
CCOC(=O)c1cnc(Cl)nc1
InChI:
InChI=1S/C7H7ClN2O2/c1-2-12-6(11)5-3-9-7(8)10-4-5/h3-4H,2H2,1H3
Key Properties
Melting Point
61 °C
CAS Common Chemistry
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 | 186.60 g/mol | CAS Common Chemistry |
| 186.598 g/mol | RDKit | |
| 186.019605144 g/mol | RDKit | |
| 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 |
| LogP | 1.3067 | RDKit |
| Molar Refractivity | 42.998500000000014 | RDKit |
