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4-Chlor-5-sulfamoylbenzoesure
4-CHLORO-3-SULFAMOYLBENZOIC ACID · Benzoic acid, 3-(aminosulfonyl)-4-chloro- · Clopamide EP Impurity C · 4-CHLORO-3-SULPHAMOYLBENZOIC ACID · UOI · csba · 4- Cl - -3- · Compound PDK0044
Identifikatoren & physikalische Daten
| CAS No. | 1205-30-7 |
|---|---|
| Summenformel | C7H6ClNO4S |
| Durchschnittliche Molmasse | 235,65 g/mol |
| Monoisotopische Masse | 234,97060635 g/mol |
| SMILES | NS(=O)(=O)c1cc(C(=O)O)ccc1Cl |
| InChIKey | FHQAWINGVCDTTG-UHFFFAOYSA-N |
| PubChem CID | 14568 |
| ChEMBL | CHEMBL5497885 |
| ChEBI | CHEBI:143391 |
| EC No. | 214-882-1 |
| DTXSID | DTXSID50152881 |
| Lokaler Name | 4-Chlor-5-sulfamoylbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 106 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 323 |
| Schmelzpunkt | 256-258 °C (lit.) |
| Siedepunkt | 502.4±60.0 °C(Predicted) |
| Dichte | 1.649±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.44±0.10(Predicted) |
| Farbe | White to Off-White |
| InChI | InChI=1S/C7H6ClNO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13) |
| InChIKey | FHQAWINGVCDTTG-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(Cl)C(S(N)(=O)=O)=C1 |
| CAS Datenbank | 1205-30-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 5.1% (3 of 59) of reports.WarningH315 (93.2%): 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 59 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 09-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27374 |
| Hazard Classes and Categories | Skin Irrit. 2 (93.2%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29350090 |
| RTECS-Nr. | DG5642600 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | mouse,LD50,intravenous,> 2gm/kg (2000mg/kg),BEHAVIORAL: ATAXIABEHAVIORAL: TREMORLUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION,Kiso to Rinsho. Clinical Report. Vol. 16, Pg. 2275, 1982. |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
4-Chloro-3-sulfamoylbenzoic Acid (cas# 1205-30-7) is a compound useful in organic synthesis.