HuagongsheHuagongshe Chemistry Print Report · For research reference only
Methyl 3-(aminosulfonyl)-2-thiophenecarboxylate
CL220 · 3-aminosuL · Methyl 3-aminosulfon · 3-Sulfonyl amino thiophene · METHYL 3-SULFAMOYLTHIOPHENE-2-CARBOXYLA& · 2-METHOXYCARBONYL-THIOPHENE-3-SULFONAMIDE · 2-(METHOXYCARBONYL)-THIOPHENE-3-SULFON-AMID · ethyl 3-aminosulfonylthiophene-2-carboxylate
Identifiers & Physical Properties
| CAS No. | 59337-93-8 |
|---|---|
| Molecular formula | C6H7NO4S2 |
| Average molar mass | 221.3 g/mol |
| Monoisotopic mass | 220.9816497 g/mol |
| SMILES | COC(=O)c1sccc1S(N)(=O)=O |
| InChIKey | PMXNPOJHBQDJKS-UHFFFAOYSA-N |
| PubChem CID | 101012 |
| ChEMBL | CHEMBL3184199 |
| EC No. | 402-050-2 |
| DTXSID | DTXSID0044490 |
Chemical & Physical Properties
| XLogP | 0.4 |
|---|---|
| Topological polar surface area | 123 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 3 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 294 |
| Pesticides | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| Physical Description | CBI |
| Collision Cross Section | 148.5 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID0044490] |
| Melting point | 123-124 °C(Solv: water (7732-18-5)) |
| Boiling point | 428.3±55.0 °C(Predicted) |
| Density | 1.517±0.06 g/cm3(Predicted) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (acidity coefficient) | 9.55±0.60(Predicted) |
| Appearance | White to yellow Solid |
| EWG's Food Scores | 1 |
| FDA UNII | ESI9CQO80V |
| EPA Substance Registry System | 2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-, methyl ester (59337-93-8) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H335-H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P |
| Hazard symbols | Xi |
| Risk statements (R) | 36-43 |
| Safety statements (S) | 26-36/37 |
| TSCA inventory status | TSCA listed |
| Hazard class | IRRITANT |
| REACH registrations | Inactive |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Regulatory information | 2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4438 |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| TSCA inventory status | TSCA listed |
| Risk statements (R) | 36-43 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36/37 |
| Hazard class | IRRITANT |
| GHS hazard statements | H335-H315-H319 |
| REACH registrations | Inactive |
| GHS precautionary statements | P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P |
Applications & Uses
Uses
Methyl 3-Aminosulfonyl-2-thiopene Carboxylate is an intermediate in the synthesis of Thifensulfuron-methyl (T344700), a sulfonylurea herbicide.