HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Nitrotoluol-2-sulfonylchlorid
dexinjia · NSC 49752 · 4-nitrotoluen-2-sulfochlorid · 4-nitrotoluen-2-sulfonylchlorid · 5-nitro-o-toluenesulfonylchlorid · 5-NITRO-O-TOLUENESULFONYL CHLORIDE · 4-Nitrotoluene-2-sulfonyl chloride · 5-Nitro-o-toluenesulphonyl chloride
Identifikatoren & physikalische Daten
| CAS No. | 121-02-8 |
|---|---|
| Summenformel | C7H6ClNO4S |
| Durchschnittliche Molmasse | 235,65 g/mol |
| Monoisotopische Masse | 234,97060635 g/mol |
| SMILES | Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Cl |
| InChIKey | WPGVQDHXOUAJBW-UHFFFAOYSA-N |
| PubChem CID | 8457 |
| EC No. | 204-444-8 |
| DTXSID | DTXSID10153096 |
| Lokaler Name | 4-Nitrotoluol-2-sulfonylchlorid |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 88,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 318 |
| Schmelzpunkt | 41-45 °C |
| Siedepunkt | 135-137 °C/0.7 mmHg |
| Dichte | 1.4103 (rough estimate) |
| Brechungsindex | 1.6000 (estimate) |
| Flammpunkt | 135-137°C/0.7mm |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Löslichkeit | soluble in Toluene |
| Aggregatzustand | powder to crystal |
| Farbe | White to Light yellow |
| BRN | 2697079 |
| InChI | 1S/C7H6ClNO4S/c1-5-2-3-6(9(10)11)4-7(5)14(8,12)13/h2-4H,1H3 |
| InChIKey | WPGVQDHXOUAJBW-UHFFFAOYSA-N |
| SMILES | Cc1ccc(cc1S(Cl)(=O)=O)[N+]([O-])=O |
| CAS Datenbank | 121-02-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1C (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3261 |
| Zollcode | 29049090 |
| RTECS-Nr. | XT8000000 |
| R-Sätze (R) | 14-29-34 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 22-26-30-45-8-36/37/39 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
Intermediate in the preparation of PDE7 inhibitors and kinase inhibitors.