HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Brombenzolthiol
4-BROMOBENZENETHIOL · 4-BROMOTHIOPHENOL · P-BROMOTHIOPHENOL · 4-Bromophenylthiol · p-Bromophenyl thiol · P-BROMOBENZENETHIOL · 4-bromo-benzenethio · 4-Bromothiophenol 97%
Identifikatoren & physikalische Daten
| CAS No. | 106-53-6 |
|---|---|
| Summenformel | C6H5BrS |
| Durchschnittliche Molmasse | 189,07 g/mol |
| Monoisotopische Masse | 187,92953326 g/mol |
| SMILES | Sc1ccc(Br)cc1 |
| InChIKey | FTBCOQFMQSTCQQ-UHFFFAOYSA-N |
| PubChem CID | 66049 |
| ChEMBL | CHEMBL278240 |
| EC No. | 203-407-3 |
| DTXSID | DTXSID8059340 |
| Lokaler Name | 4-Brombenzolthiol |
Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 66,9 |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| Schmelzpunkt | 73-76 °C (lit.) |
| Siedepunkt | 239 °C (lit.) |
| Dichte | 1.5260 |
| Flammpunkt | 239°C |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Slightly soluble in water |
| pKa (Säurekonstante) | 6.08±0.10(Predicted) |
| Aggregatzustand | Crystals or Crystalline Powder |
| Farbe | White to beige |
| BRN | 507031 |
| InChI | 1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H |
| InChIKey | FTBCOQFMQSTCQQ-UHFFFAOYSA-N |
| SMILES | Sc1ccc(Br)cc1 |
| CAS Datenbank | 106-53-6(CAS DataBase Reference) |
| NIST chemische Informationen | Benzenethiol, 4-bromo-(106-53-6) |
| EPA chemische Informationen | Benzenethiol, 4-bromo- (106-53-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (16%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (16%) |
| F | 10-13-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2923 |
| Zollcode | 29309070 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi,T,C |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 8Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
4-Bromothiophenol is a reagent used in the synthesis of indolyl-3-ehtanone-α-thioethers which act as non-toxic antimalrial agents. These compounds show anti-malarial activity, with no toxicity to a HeLa cell line.