HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Phenylbenzothiazol
TIMTEC-BB SBB008076 · 2-Phenylbenzthiazole · 2-PHENYLBENZOTHIAZOLE · 2-phenyl-benzothiazol · 2-Phenylbenzothiazole>Benzothiazole, 2-phenyl- · 2-Phenylbenzothiazole,97% · 2-Phenyl-1,3-benzothiazole · 2-PHENYLBENZOTHIAZOLE FOR SYNTHESIS
Identifikatoren & physikalische Daten
| CAS No. | 883-93-2 |
|---|---|
| Summenformel | C13H9NS |
| Durchschnittliche Molmasse | 211,28 g/mol |
| Monoisotopische Masse | 211,04557046 g/mol |
| SMILES | c1ccc(-c2nc3ccccc3s2)cc1 |
| InChIKey | XBHOUXSGHYZCNH-UHFFFAOYSA-N |
| PubChem CID | 13439 |
| ChEMBL | CHEMBL2272273 |
| EC No. | 212-935-3 |
| DTXSID | DTXSID80236946 |
| Lokaler Name | 2-Phenylbenzothiazol |
Chemische & physikalische Eigenschaften
| XLogP | 4,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 41,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 213 |
| Dampfdruck | 0.00000484 [mmHg] |
| Physical Description | Grey solid[Acros Organics MSDS] |
| Schmelzpunkt | 111-113 °C (lit.) |
| Siedepunkt | 371 °C |
| Dichte | 1.1424 (rough estimate) |
| Brechungsindex | 1.5700 (estimate) |
| Flammpunkt | 371°C |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Acetonitrile (Slightly), DMSO (Slightly)INSOLUBLE |
| pKa (Säurekonstante) | 0.80±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| BRN | 141340 |
| InChI | 1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H |
| InChIKey | XBHOUXSGHYZCNH-UHFFFAOYSA-N |
| SMILES | c1ccc(cc1)-c2nc3ccccc3s2 |
| CAS Datenbank | 883-93-2(CAS DataBase Reference) |
| NIST chemische Informationen | Benzothiazole, 2-phenyl-(883-93-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.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. |
|---|---|
| Regulatorische Informationen | Benzothiazole, 2-phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Intraperitoneal LD50 (mouse) = 1,800 mg/kg[RTECS] May cause irritation[Acros Organics MSDS] See Benzothiazole. |
| Hazard Classes and Categories | Eye Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29342080 |
| RTECS-Nr. | DL5990000 |
| R-Sätze (R) | 36 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25-26 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Phenylbenzothiazole is an organic compound that was detected in water and sediment from sedimentation ponds as a contaminant.