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Molecule
Ethyl 4-Chloro-2-(Methylthio)-5-Pyrimidinecarboxylate
CAS: 5909-24-0 · C8H9ClN2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5909-24-0
- Molecular Formula
- C8H9ClN2O2S
- Molecular Mass
- 232.69 g/mol
Identifiers
CAS Registry Number
5909-24-0
SMILES
CCOC(=O)c1cnc(SC)nc1Cl
InChI Key
SNNHLSHDDGJVDM-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClN2O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3
Names and Synonyms
- Ethyl 4-Chloro-2-(Methylthio)-5-Pyrimidinecarboxylate Synonym
- 5-Pyrimidinecarboxylic acid, 4-chloro-2-(methylthio)-, ethyl ester Synonym
- Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate Synonym
- 4-Chloro-5-carbethoxy-2-methylthiopyrimidine Synonym
- 4-Chloro-2-methanethiopyrimidine-5-carboxylic acid ethyl ester Synonym
- 4-Chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester Synonym
- 4-Chloro-5-ethoxycarbonyl-2-methylthiopyrimidine Synonym
- NSC 123534 Synonym
- 4-Chloro-2-methylsulfanylpyrimidine-5-carboxylic acid ethyl ester Synonym
- 2-Methylthio-4-chloro-5-ethoxycarbonylpyrimidine Synonym
- Ethyl 4-chloro-2-methylsulfanyl-5-pyrimidinecarboxylate Synonym
- 4-Chloro-2-(methylthio)-5-pyrimidinecarboxylic acid ethyl ester Synonym
- 4-Chloro-2-methylthio-5-carbethoxypyrimidine Synonym
- 4-Chloro-2-(methylthio)pyrimidin-5-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.69 g/mol | CAS Common Chemistry |
| 232.69199999999998 g/mol | RDKit | |
| 232.692 g/mol | RDKit | |
| 232.682 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CN=C(N=C1Cl)SC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClN2O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SNNHLSHDDGJVDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-61 °C | CAS Common Chemistry |
| Name | Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.08 Ų | RDKit |
| LogP | 2.0286 | RDKit |
| Molar Refractivity | 54.77950000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 232.007326208 g/mol | RDKit |
| Boiling Point | 143 °C @ 0.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
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MW = 232.69 g/mol. Edit any field — others recompute live.
