HuagongsheHuagongshe Chemistry Print Report · For research reference only
Benzoic acid, 2-(aminosulfonyl)-, methyl ester
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
Identifiers & Physical Properties
| CAS No. | 57683-71-3 |
|---|---|
| Molecular formula | C8H9NO4S |
| Average molar mass | 215.23 g/mol |
| Monoisotopic mass | 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 |
Chemical & Physical Properties
| XLogP | 0.3 |
|---|---|
| Topological polar surface area | 94.8 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 3 |
| Heavy atoms | 14 |
| Formal charge | 0 |
| Complexity | 306 |
| Pesticides | Pesticides -> Herbicides -> Urea herbicides -> Sulfonylurea herbicides -> Triazinylsulfonylurea herbicides -> Transformation productsEnvironmental transformation -> Pesticide transformation products (metabolite, successor) |
| LogP (partition coefficient) | 0.01 |
| Physical Description | CBIOther Solid |
| Melting point | 126-128 °C (lit.) |
| Boiling point | 401.4±47.0 °C(Predicted) |
| Density | 1.377±0.06 g/cm3(Predicted) |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | powder to crystal |
| pKa (acidity coefficient) | 9.65±0.60(Predicted) |
| Color | 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 DataBase Reference | 57683-71-3(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| NIST Chemistry Reference | Methyl 2-(aminosulfonyl)benzoate(57683-71-3) |
| EPA Substance Registry System | Benzoic acid, 2-(aminosulfonyl)-, methyl ester (57683-71-3) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-37/39 |
| Water hazard class (WGK) | 3 |
| RTECS number | DH6830000 |
| TSCA inventory status | TSCA listed |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Customs code | 29350090 |
| Storage class | 11 - Combustible Solids |
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)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. |
|---|---|
| Regulatory information | 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%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| RTECS number | DH6830000 |
| Customs code | 29350090 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-37/39 |
| Hazard class | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
Methyl 2-(aminosulfonyl)benzoate was used in the preparation of pyrazol-benzenesulfonamides, 2-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamides.
Uses
Methyl 2-Sulfamoylbenzoate is a building block used in various synthetic preparations. It is also classified as a pollutant found in a municipal wastewater treatment plant.