HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 12371906Generated: November 4, 2026
Ethyl 3-methylisothiazole-4-carboxylate
ethyl 3-Methyl-1,2-thiazole-4-carboxylate · 3-Methyl-isothiazole-4-carboxylic acid ethyl ester · 4-Isothiazolecarboxylic acid, 3-methyl-, ethyl ester · Ethyl 3-methyl-1,2-thiazole-4-carboxylate, 4-(Ethoxycarbonyl)-3-methyl-1,2-thiazole · ethyl 3-methyl-1,2-thiazole-4-carboxylate, 3-methyl-isothiazole-4-carboxylic acid ethyl ester, 3-Methyl-isothiazol-carbonsaeure-(4)-aethylester, 3-Methyl-4-isothiazolcarbonsaeureaethylester, Ethyl-3-methyl-4-isothiazolcarboxylat
https://huagongshe.com/en/chemical/12371906
Identifiers & Physical Properties
| CAS No. | 15901-51-6 |
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| Molecular formula | C7H9NO2S |
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| Average molar mass | 171.22 g/mol |
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| Monoisotopic mass | 171.03539953 g/mol |
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| SMILES | CCOC(=O)c1csnc1C |
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| InChIKey | JZUYUZCELBUBSC-UHFFFAOYSA-N |
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| PubChem CID | 12371906 |
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| DTXSID | DTXSID40494888 |
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Chemical & Physical Properties
| XLogP | 1.6 |
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| Topological polar surface area | 67.4 |
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| Hydrogen bond donors | 0 |
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| Hydrogen bond acceptors | 4 |
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| Rotatable bonds | 3 |
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| Heavy atoms | 11 |
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| Formal charge | 0 |
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| Complexity | 151 |
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| Boiling point | 102-103 °C(Press: 8 Torr) |
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| Density | 1.198±0.06 g/cm3(Predicted) |
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| Storage conditions | Sealed in dry,Room Temperature |
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| Physical state | solid |
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| pKa (acidity coefficient) | 2.72±0.22(Predicted) |
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| InChI | 1S/C7H9NO2S/c1-3-10-7(9)6-4-11-8-5(6)2/h4H,3H2,1-2H3 |
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| InChIKey | JZUYUZCELBUBSC-UHFFFAOYSA-N |
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| SMILES | CC1=NSC=C1C(OCC)=O |
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| UNSPSC Code | 12352200 |
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| NACRES | NA.21 |
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| Water hazard class (WGK) | WGK 3 |
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| Customs code | 2934100090 |
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| Storage class | 11 - Combustible Solids |
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Safety & Regulations
| Water hazard class (WGK) | WGK 3 |
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| Customs code | 2934100090 |
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| Storage class | 11 - Combustible Solids |
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