HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Nitrobenzolthiol
4-NITROBENZENETHIOL · P-NITROTHIOPHENOL · 4-nitro-benzenethio · 4-Nitrobenzene-1-thiol · 4-NITROTHIOPHENOL · P-NITROBENZOLTHIOL · 4-Nitrobenzolthiol · P-NITROBENZENETHIOL
Identifikatoren & physikalische Daten
| CAS No. | 1849-36-1 |
|---|---|
| Summenformel | C6H5NO2S |
| Durchschnittliche Molmasse | 155,18 g/mol |
| Monoisotopische Masse | 155,0040994 g/mol |
| SMILES | O=[N+]([O-])c1ccc(S)cc1 |
| InChIKey | AXBVSRMHOPMXBA-UHFFFAOYSA-N |
| PubChem CID | 15809 |
| ChEMBL | CHEMBL120606 |
| EC No. | 217-436-4 |
| DTXSID | DTXSID1075145 |
| Lokaler Name | 4-Nitrobenzolthiol |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 126 |
| Stoffklassen | Nitrogen Compounds -> Nitros, Aromatic |
| Physical Description | Solid with a stench[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 72-77 °C (lit.) |
| Siedepunkt | 281.9±23.0 °C(Predicted) |
| Dichte | 1.357 (estimate) |
| Brechungsindex | 1.5380 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Sparingly), Methanol (Slightly)Partly soluble in water and chloroform. |
| pKa (Säurekonstante) | 4.68±0.10(Predicted) |
| Aggregatzustand | Crystalline Powder and/or Chunks |
| Farbe | Yellow |
| BRN | 606924 |
| InChI | 1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H |
| InChIKey | AXBVSRMHOPMXBA-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1ccc(S)cc1 |
| CAS Datenbank | 1849-36-1(CAS DataBase Reference) |
| NIST chemische Informationen | Benzenethiol, 4-nitro-(1849-36-1) |
| EPA chemische Informationen | 4-Nitrothiophenol (1849-36-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzenethiol, 4-nitro-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritant[Sigma-Aldrich MSDS] See 4-Nitrophenol, |
| Hazard Classes and Categories | Skin Irrit. 2 (97.7%) |
| F | 9-13-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3335 |
| Zollcode | 29309090 |
| RTECS-Nr. | DC1850000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Harmful/Irritant/Stench |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Nitrothiophenol has been used in the synthesis of dual emission fluorescent probe for the differential sensing of of glutathione (GSH) and cysteine/homocysteine (Cys/Hcy). pNTP can also be used to synthesize diaryl thioethers via copper-catalyzed C-S coupling reaction.