HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-Chlor-4-(methylsulfonyl)benzol
1-chloro-4-(methylsulfonyl)benzene · TIMTEC-BB SBB006326 · 4-Methylsulfuryl chl · p-chloromethyl sulfone · 4-chloro methyl sulfone · paramethylchlorobenzene · 4-Chloropheny Methy Sulfone · methyl4-chlorophenylsulfone
Identifikatoren & physikalische Daten
| CAS No. | 98-57-7 |
|---|---|
| Summenformel | C7H7ClO2S |
| Durchschnittliche Molmasse | 190,65 g/mol |
| Monoisotopische Masse | 189,98552814 g/mol |
| SMILES | CS(=O)(=O)c1ccc(Cl)cc1 |
| InChIKey | LMCOQDVJBWVNNI-UHFFFAOYSA-N |
| PubChem CID | 7395 |
| ChEMBL | CHEMBL1863623 |
| EC No. | 202-682-7 |
| DTXSID | DTXSID3023974 |
| Lokaler Name | 1-Chlor-4-(methylsulfonyl)benzol |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 209 |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| Pestizide | Pesticide -> EPA IRISPesticide degradation product |
| LogP (Verteilungskoeffizient) | 1.06 |
| Schmelzpunkt | 95-98 °C (lit.) |
| Siedepunkt | 60 °C / 30mmHg |
| Dichte | 1.3264 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| Farbe | Off-white |
| BRN | 638281 |
| InChI | 1S/C7H7ClO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3 |
| InChIKey | LMCOQDVJBWVNNI-UHFFFAOYSA-N |
| SMILES | CS(=O)(=O)c1ccc(Cl)cc1 |
| CAS Datenbank | 98-57-7(CAS DataBase Reference) |
| EPA chemische Informationen | p-Chlorophenyl methyl sulfone (98-57-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): 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 50 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 31-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26378 |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| EPA IRIS Information | p-Chlorophenyl methyl sulfone |
| USGS Health-Based Screening Levels for Evaluating Water-Quality | 4-Chlorobenzylmethyl sulfonePesticide degradation productSmith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29309090 |
| RTECS-Nr. | WR5730000 |
| R-Sätze (R) | 22-38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-28-36/37/39-24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralSkin Irrit. 2 |
Anwendungen & Verwendung
Verwenden
4-Chlorophenyl methyl sulfone may be used in the preparation of 4-(methylsulfonyl)aniline by reacting with ammonia. It may also be used as a standard during the quantification of 4-chlorophenyl methyl sulphide by HPLC in rat liver microsomes.