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2-Phenylbut-3-in-2-ol
2-phenylbut-3-yn-2-ol · Phenylbutynol · UNII:4TR9Q57OTG · TIMTEC-BB SBB008971 · 2-phenyl-3-butyn-2-o · 2-Phenyl-3-butyn-2-ol · 3-Butyn-2-ol, 2-phenyl- · 3-Phenyl-butin-1-ol-(3)
Identifikatoren & physikalische Daten
| CAS No. | 127-66-2 |
|---|---|
| Summenformel | C10H10O |
| Durchschnittliche Molmasse | 146,19 g/mol |
| Monoisotopische Masse | 146,07316494 g/mol |
| SMILES | C#CC(C)(O)c1ccccc1 |
| InChIKey | KSLSOBUAIFEGLT-UHFFFAOYSA-N |
| PubChem CID | 92098 |
| EC No. | 204-855-2 |
| DTXSID | DTXSID7021990 |
| Lokaler Name | 2-Phenylbut-3-in-2-ol |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 171 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| Physical Description | Cream crystalline solid[Alfa Aesar MSDS] |
| Schmelzpunkt | 47-49 °C (lit.) |
| Siedepunkt | 102-103 °C/12 mmHg (lit.) |
| Dichte | 1,031 g/cm3 |
| Brechungsindex | 1.5620 (estimate) |
| Flammpunkt | 205 °F |
| Lagerbedingungen | Sealed in dry,2-8°C |
| Aggregatzustand | Crystals |
| pKa (Säurekonstante) | 12.46±0.29(Predicted) |
| Farbe | White semi-transparent |
| BRN | 1100096 |
| InChI | InChI=1S/C10H10O/c1-3-10(2,11)9-7-5-4-6-8-9/h1,4-8,11H,2H3 |
| InChIKey | KSLSOBUAIFEGLT-UHFFFAOYSA-N |
| SMILES | C1(C=CC=CC=1)C(O)(C)C#C |
| CAS Datenbank | 127-66-2(CAS DataBase Reference) |
| EPA chemische Informationen | 2-Phenyl-3-butyn-2-ol (127-66-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 92 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzenemethanol, .alpha.-ethynyl-.alpha.-methyl-Benzenemethanol, .alpha.-ethynyl-.alpha.-methyl-: 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 | An irritantToxic by ingestion[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29062990 |
| RTECS-Nr. | ES0840000 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
2-Phenyl-3-butyn-2-ol is used in an aqueous copper (II)-promoted cycloaddtion to azides leading to triazoles.