HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(Fluorsulfonyl)benzoylchlorid
4-(Fluorosulfonyl)benzoyl chloride · 4-(fluorosulphonyl)benzoyl chloride · Benzoyl chloride, 4-(fluorosulfonyl)- · 4-(Fluorosulfonyl)benzoic acid chloride · 4-(FLUOROSULFONYL)BENZOYL CHLORIDE, TECH ., 90% · 4-(Fluorosulfonyl)benzoyl chloride technical grade, 90%
Identifikatoren & physikalische Daten
| CAS No. | 402-55-1 |
|---|---|
| Summenformel | C7H4ClFO3S |
| Durchschnittliche Molmasse | 222,62 g/mol |
| Monoisotopische Masse | 221,955371 g/mol |
| SMILES | O=C(Cl)c1ccc(S(=O)(=O)F)cc1 |
| InChIKey | JMTAYFNTRRLWQG-UHFFFAOYSA-N |
| PubChem CID | 97628 |
| EC No. | 206-949-9 |
| DTXSID | DTXSID90193197 |
| Lokaler Name | 4-(Fluorsulfonyl)benzoylchlorid |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 59,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 287 |
| Schmelzpunkt | 46-48 °C (lit.) |
| Siedepunkt | 96-97 °C/0.7 mmHg (lit.) |
| Dichte | 1.5278 (estimate) |
| Stabilität | Stable, but hydrolyzes in water to generate acidic gas which can react with metals (and thereby generate flammable hydrogen gas). Incompatible with water, alcohols, strong bases, oxidizing agents. |
| InChI | 1S/C7H4ClFO3S/c8-7(10)5-1-3-6(4-2-5)13(9,11)12/h1-4H |
| InChIKey | JMTAYFNTRRLWQG-UHFFFAOYSA-N |
| SMILES | FS(=O)(=O)c1ccc(cc1)C(Cl)=O |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Corr. 1B (100%)STOT SE 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3261 8/PG 2 |
| R-Sätze (R) | 34-36/37-22 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-27-28-36/37/39-45 |
| Gefahrenklasse | 8Acute Tox. 4 OralEye Dam. 1Skin Corr. 1BSTOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
4-(Fluorosulfonyl)benzoyl chloride was used as reagent in the synthesis of irreversible adenosine A1 antagonist 8-cyclopentyl-3-N-[3-((3-(4-fluorosulphonyl)benzoyl)-oxy)-propyl]-1-N-propyl-xanthine.