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1-Phenyltetrazol-5-thiol
1-PHENYL-1H-TETRAZOLE-5-THIOL · PMT · 1-PHENYL-5-MERCAPTOTETRAZOLE · 1-PHENYL-5-MERCAPTO-1,2,3,4-TETRAZOLE · 1-PHENYL-5-MERCAPTO-1H-TETRAZOLE · Mercaptophenyltetrazole · 1H-Phenyltetrazole-5-thiol · 1-Phenyl-1H-tetrazol-5-thiol
Identifikatoren & physikalische Daten
| CAS No. | 86-93-1 |
|---|---|
| Summenformel | C7H6N4S |
| Durchschnittliche Molmasse | 178,22 g/mol |
| Monoisotopische Masse | 178,03131719 g/mol |
| SMILES | S=c1nn[nH]n1-c1ccccc1 |
| InChIKey | GGZHVNZHFYCSEV-UHFFFAOYSA-N |
| PubChem CID | 690730 |
| ChEMBL | CHEMBL226652 |
| ChEBI | CHEBI:79916 |
| EC No. | 201-710-5 |
| DTXSID | DTXSID1052589 |
| Lokaler Name | 1-Phenyltetrazol-5-thiol |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 72,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 209 |
| Stoffklassen | Nitrogen Compounds -> Other Nitrogen Rings |
| Physical Description | White odorless crystalline powder[Alfa Aesar MSDS] |
| Schmelzpunkt | 145 °C (dec.)(lit.) |
| Siedepunkt | 342°C (rough estimate) |
| Dichte | 1.3046 (rough estimate) |
| Brechungsindex | 1.5500 (estimate) |
| Flammpunkt | 138°C |
| Lagerbedingungen | Store at +15°C to +25°C. |
| Löslichkeit | ethanol: soluble5%, clear, colorless to faintly yellowSoluble in 5% ethanol, water (partly), acetone, chloroform, and methanol. |
| pKa (Säurekonstante) | -3.85±0.20(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| pH | 3-5 (H2O, 20℃)suspension |
| BRN | 139068 |
| InChI | 1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12) |
| InChIKey | GGZHVNZHFYCSEV-UHFFFAOYSA-N |
| SMILES | Sc1nnnn1-c2ccccc2 |
| CAS Datenbank | 86-93-1(CAS DataBase Reference) |
| NIST chemische Informationen | 1H-tetrazole-5-thiol, 1-phenyl-(86-93-1) |
| EPA chemische Informationen | 5H-Tetrazole-5-thione, 1,2-dihydro-1-phenyl- (86-93-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 1.2% (1 of 84) of reports.DangerH228 (96.4%): Flammable solid [Danger Flammable solids]P210, P240, P241, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P370+P378, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 84 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 5H-Tetrazole-5-thione, 1,2-dihydro-1-phenyl-REACH registered substance: 1-phenyltetrazole-5-thiol (EC: 201-710-5)5H-Tetrazole-5-thione, 1,2-dihydro-1-phenyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Gefahrenübersicht | May cause irritation[Alfa Aesar MSDS] See 3-Amino-5-mercapto-1,2,4-triazole. |
| Hazard Classes and Categories | Flam. Sol. 1 (96.4%) |
| F | 4.10 |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1325 4.1/PG 2 |
| Zollcode | 29339990 |
| RTECS-Nr. | XF7700000 |
| R-Sätze (R) | 5-22-2017/5/22 |
| Gefahrensymbole | Xn,F |
| hazard_note | Flammable |
| Sicherheitshinweise (S) | 22-24/25 |
| Gefahrenklasse | 4.1Aquatic Chronic 4Eye Irrit. 2Flam. Sol. 1Skin Sens. 1 |
Anwendungen & Verwendung
Verwenden
1-Phenyl-1H-tetrazole-5-thiol is used as a corrosion inhibitor and as a reagent in the synthesis of Microcarpalide, a microfilament disrupting agent that is weakly cytotoxic to mammalian cells.