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5-Chlor-1-phenyl-1H-tetrazol
RARECHEM AQ NN 0459 · 1-PHENYL-5-CHLOROTETRAZOLE · 5-CHLORO-1-PHENYLTETRAZOLE · 5-CHLORO-1-PHENYL-1H-TETRAZOL · 5-Chloro-1-phenyl-1H-tetrazole · 1H-Tetrazole, 5-chloro-1-phenyl- · Allisartan Isoproxil Impurity 47 · 5-Chloro-1-phenyl-1H-tetrazole >5-Chloro-1-phenyl-1H-tetrazole,97%
Identifikatoren & physikalische Daten
| CAS No. | 14210-25-4 |
|---|---|
| Summenformel | C7H5ClN4 |
| Durchschnittliche Molmasse | 180,59 g/mol |
| Monoisotopische Masse | 180,0202739 g/mol |
| SMILES | Clc1nnnn1-c1ccccc1 |
| InChIKey | DHELIGKVOGTMGF-UHFFFAOYSA-N |
| PubChem CID | 84262 |
| EC No. | 238-065-4 |
| DTXSID | DTXSID9065730 |
| Lokaler Name | 5-Chlor-1-phenyl-1H-tetrazol |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 148 |
| Schmelzpunkt | 120-123 °C (lit.) |
| Siedepunkt | 297.55°C (rough estimate) |
| Dichte | 1.3947 (rough estimate) |
| Brechungsindex | 1.6110 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | dichloromethane: soluble25mg/mL, clear, colorless |
| pKa (Säurekonstante) | -0.27±0.10(Predicted) |
| Aggregatzustand | solid |
| BRN | 139070 |
| InChI | 1S/C7H5ClN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H |
| InChIKey | DHELIGKVOGTMGF-UHFFFAOYSA-N |
| SMILES | Clc1nnnn1-c2ccccc2 |
| CAS Datenbank | 14210-25-4(CAS DataBase Reference) |
| EPA chemische Informationen | 1H-Tetrazole, 5-chloro-1-phenyl- (14210-25-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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 | Chemical: 1H-Tetrazole, 5-chloro-1-phenyl-1H-Tetrazole, 5-chloro-1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1325 4.1/PG 2 |
| Zollcode | 29339990 |
| R-Sätze (R) | 11-36/37/38 |
| Gefahrensymbole | F,Xi |
| Sicherheitshinweise (S) | 16-26-36 |
| Gefahrenklasse | 4.1 |
| Verpackungsgruppe | III |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-Chloro-1-phenyl-1H-tetrazole is used as a reactant in the preparation of biaryls via phosphine-catalyzed Suzuki-Miyaura coupling of aryl halides with arylboronic acids.