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4-Bromphenylmethylsulfid
(4-bromophenyl)(methyl)sulfane · 4-Bromo · Methyl 4-bromophenylsulfide · 1-BROMO-4-(METHYLTHIO)BENZENE · 1-Bromo-4-(methylsulfanyl)benzene · 4-Brom-thioanisol · 4-BROMOTHIOANISOLE · P-BROMO THIOANISOLE
Identifikatoren & physikalische Daten
| CAS No. | 104-95-0 |
|---|---|
| Summenformel | C7H7BrS |
| Durchschnittliche Molmasse | 203,1 g/mol |
| Monoisotopische Masse | 201,94518332 g/mol |
| SMILES | CSc1ccc(Br)cc1 |
| InChIKey | YEUYZNNBXLMFCW-UHFFFAOYSA-N |
| PubChem CID | 66037 |
| EC No. | 203-255-8 |
| DTXSID | DTXSID90146209 |
| Lokaler Name | 4-Bromphenylmethylsulfid |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 25,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 77 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| LogP (Verteilungskoeffizient) | 2.78 |
| Schmelzpunkt | 38-40 °C(lit.) |
| Siedepunkt | 128-130 °C10 mm Hg(lit.) |
| Dichte | 1.5027 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| Aggregatzustand | Low Melting Crystalline Mass, Crystals, Crystalline Powder or Chunks |
| Wichte | 1.07 |
| Farbe | White to beige |
| BRN | 1906693 |
| InChI | InChI=1S/C7H7BrS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3 |
| InChIKey | YEUYZNNBXLMFCW-UHFFFAOYSA-N |
| SMILES | C1(Br)=CC=C(SC)C=C1 |
| CAS Datenbank | 104-95-0(CAS DataBase Reference) |
| NIST chemische Informationen | Benzene, 1-bromo-4-(methylthio)-(104-95-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (81.1%): 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 53 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 23-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27220 |
| Hazard Classes and Categories | Acute Tox. 4 (81.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3335 |
| Zollcode | 29093090 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant/Stench |
| Sicherheitshinweise (S) | 37/39-26 |
| Gefahrenklasse | IRRITANT, STENCHAcute Tox. 4 Oral |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Bromothioanisole was used in the synthesis of:4′-nitro-4-mercaptobiphenyl4′-iodo-4-mercaptobiphenyl3′-nitro-4-mercaptobiphenyl3′-iodo-4-mercaptiobiphenyl(S)-(–)-p-bromophenyl methyl sulfoxide