HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Butinsure
BUT-2-YNOIC ACID · TETROLIC ACID · Butynoic acid · 2-Butynoic · 2-Butyl acid · 2-BUTYNOIC ACID · 2- butynic acid · 2-Butynolc acid
Identifikatoren & physikalische Daten
| CAS No. | 590-93-2 |
|---|---|
| Summenformel | C4H4O2 |
| Durchschnittliche Molmasse | 84,07 g/mol |
| Monoisotopische Masse | 84,02112937 g/mol |
| SMILES | CC#CC(=O)O |
| InChIKey | LUEHNHVFDCZTGL-UHFFFAOYSA-N |
| PubChem CID | 68535 |
| ChEMBL | CHEMBL4073377 |
| EC No. | 209-695-7 |
| DTXSID | DTXSID4060444 |
| Lokaler Name | 2-Butinsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 112 |
| Schmelzpunkt | 78-80 °C (lit.) |
| Siedepunkt | 200-203°C |
| Dichte | 0,9641 g/cm3 |
| Brechungsindex | 1.3918 (estimate) |
| Flammpunkt | 200-203°C |
| Lagerbedingungen | Sealed in dry,2-8°C |
| Löslichkeit | water: soluble50mg/mL, clear to very slightly hazy, colorless to very faintly yellowSoluble in water. Slightly soluble in methanol and chloroform. |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 2.62(at 25℃) |
| Farbe | White to yellow |
| BRN | 1740205 |
| InChI | 1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6) |
| InChIKey | LUEHNHVFDCZTGL-UHFFFAOYSA-N |
| SMILES | CC#CC(O)=O |
| CAS Datenbank | 590-93-2(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Butynoic acid(590-93-2) |
| EPA chemische Informationen | 2-Butynoic acid (590-93-2) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29161900 |
| R-Sätze (R) | 34-20/21/22 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-27-36/37/39-45 |
| Gefahrenklasse | 8Eye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
2-Butynoic acid is used as an intermediate in organic synthesis and pharmaceuticals. It is used as a synthon in various reactions, which includes cylcoalkylation of phenols to flavones and chromones. It is involved in the cyclization of gamma-butyrolactones. It is also used in the synthesis of Z-trisubstituted olefins through μ-alkylation. It plays an important role in the preparation of chirally pure 1,2,3,4-tetrahydroisoquinoline analogs, which finds application as anti-cancer agents.
Herstellung & Synthese
synthetische
2-Butynic acid is synthesised from propyne and carbon dioxide.