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4-Mesylanilin
4-(METHYLSULFONYL)ANILINE · ESAX-011 · 4-mesylaniline · (4-mesylphenyl)amine · -(Methylsulfonyl)aniline · 4-Methyl-Sulphony aniline · p-(Methylsulfonyl)aniline · 4-(Methansulfonyl)aniline
Identifikatoren & physikalische Daten
| CAS No. | 5470-49-5 |
|---|---|
| Summenformel | C7H9NO2S |
| Durchschnittliche Molmasse | 171,22 g/mol |
| Monoisotopische Masse | 171,03539953 g/mol |
| SMILES | CS(=O)(=O)c1ccc(N)cc1 |
| InChIKey | XJEVFFNOMKXBLU-UHFFFAOYSA-N |
| PubChem CID | 79617 |
| ChEMBL | CHEMBL1329603 |
| EC No. | 226-803-8 |
| DTXSID | DTXSID50203165 |
| Lokaler Name | 4-Mesylanilin |
Chemische & physikalische Eigenschaften
| XLogP | -0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 68,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 209 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | -0.12 |
| Schmelzpunkt | 243-245°C |
| Siedepunkt | 384.3±34.0 °C(Predicted) |
| Dichte | 1.44 |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly, Sonicated), Ethyl Acetate (Slightly, Sonicated)Soluble in water. |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | pK1:1.48(+1) (25°C) |
| Farbe | White |
| InChI | 1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3 |
| InChIKey | XJEVFFNOMKXBLU-UHFFFAOYSA-N |
| SMILES | CS(=O)(=O)c1ccc(N)cc1 |
| CAS Datenbank | 5470-49-5(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Aminophenyl methyl sufhone(5470-49-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (42.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (42.9%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 2930909899 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 22-24/25 |
| Gefahrenklasse | 6.1Acute Tox. 4 Oral |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
It is used as pharmaceutical intermediate. A series of 4-(methylsulfonyl)aniline derivatives were synthesized in order to obtain new compounds as a potential anti-inflammatory agents with expected selectivity against COX-2 enzyme.