HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyl-o-sulfamoylbenzoat
METHYL 2-SULFAMOYLBENZOATE · 2-SULFAMOYLBENZOIC ACID METHYL ESTER · METHYL 2-(AMINOSULFONYL)BENZOATE · Methyl 2-(Aminosulfo · Tribenuron Impurity 2 · METHYL O-SULFAMOYLBENZOATE · 2-Carbomethoxy Sulfonamide · methyl o-sulphamoylbenzoate
Identifikatoren & physikalische Daten
| CAS No. | 57683-71-3 |
|---|---|
| Summenformel | C8H9NO4S |
| Durchschnittliche Molmasse | 215,23 g/mol |
| Monoisotopische Masse | 215,02522877 g/mol |
| SMILES | COC(=O)c1ccccc1S(N)(=O)=O |
| InChIKey | VSOOBQALJVLTBH-UHFFFAOYSA-N |
| PubChem CID | 42546 |
| ChEMBL | CHEMBL148680 |
| ChEBI | CHEBI:83512 |
| EC No. | 260-903-2 |
| DTXSID | DTXSID9074062 |
| Lokaler Name | Methyl-o-sulfamoylbenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 94,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 306 |
| Pestizide | Pesticides -> Herbicides -> Urea herbicides -> Sulfonylurea herbicides -> Triazinylsulfonylurea herbicides -> Transformation productsEnvironmental transformation -> Pesticide transformation products (metabolite, successor) |
| LogP (Verteilungskoeffizient) | 0.01 |
| Physical Description | CBIOther Solid |
| Schmelzpunkt | 126-128 °C (lit.) |
| Siedepunkt | 401.4±47.0 °C(Predicted) |
| Dichte | 1.377±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 9.65±0.60(Predicted) |
| Farbe | White to Almost white |
| InChI | InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12) |
| InChIKey | VSOOBQALJVLTBH-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC=CC=C1S(N)(=O)=O |
| CAS Datenbank | 57683-71-3(CAS DataBase Reference) |
| NIST chemische Informationen | Methyl 2-(aminosulfonyl)benzoate(57683-71-3) |
| EPA chemische Informationen | Benzoic acid, 2-(aminosulfonyl)-, methyl ester (57683-71-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | 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)Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzoic acid, 2-(aminosulfonyl)-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-(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. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29350090 |
| RTECS-Nr. | DH6830000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Methyl 2-(aminosulfonyl)benzoate was used in the preparation of pyrazol-benzenesulfonamides, 2-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamides.