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Butindisure
But-2-ynedioic acid · 2-BUTYNEDIOIC ACID · 2-Butynedioate · NSC-1903 · NSC-631597 · Butyne acid · butynedioicaci · BUTYNEDIOIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 142-45-0 |
|---|---|
| Summenformel | C4H2O4 |
| Durchschnittliche Molmasse | 114,06 g/mol |
| Monoisotopische Masse | 113,99530854 g/mol |
| SMILES | O=C(O)C#CC(=O)O |
| InChIKey | YTIVTFGABIZHHX-UHFFFAOYSA-N |
| PubChem CID | 371 |
| ChEMBL | CHEMBL1874364 |
| ChEBI | CHEBI:30781 |
| EC No. | 205-536-0 |
| DTXSID | DTXSID3059715 |
| Lokaler Name | Butindisure |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 161 |
| Stoffklassen | Other Classes -> Other Organic Compounds |
| SpringerMaterials Properties | Crystal structure |
| Physical Description | Beige crystalline solid[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 180-187 °C (dec.) (lit.) |
| Siedepunkt | 133.5°C (rough estimate) |
| Dichte | 1.1794 (rough estimate) |
| Brechungsindex | 1.5260 (estimate) |
| Flammpunkt | 131 °C |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Methanol (Slightly), Watersoluble |
| pKa (Säurekonstante) | pK1: 1.75pK2: 4.40 (25°C) |
| Aggregatzustand | Crystalline Powder or Crystals |
| Farbe | White or cream to beige |
| BRN | 878357 |
| InChI | 1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8) |
| InChIKey | YTIVTFGABIZHHX-UHFFFAOYSA-N |
| SMILES | OC(=O)C#CC(O)=O |
| CAS Datenbank | 142-45-0(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Butynedioic acid(142-45-0) |
| EPA chemische Informationen | 2-Butynedioic acid (142-45-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (95.8%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 2-Butynedioic acid: 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 | A skin and strong eye irritantToxic by ingestion[Sigma-Aldrich MSDS] See Butynediol and Propiolic acid. |
| Hazard Classes and Categories | Acute Tox. 3 (95.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29171990 |
| R-Sätze (R) | 25-36/37/38 |
| Gefahrensymbole | T,Xi |
| Sicherheitshinweise (S) | 26-45-37/39 |
| Gefahrenklasse | 6.1Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | II |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
Acetylenedicarboxylic acid is employed in the preparation of dimethyl acetylenedicarboxylate and potassium hydrogenacetylenedicarboxylate. It is also used as a laboratory reagent. Further, it is used as a precursor in organic synthesis and also serves as a pharmaceutical intermediate.