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3,4-Dihydroxy-3-cyclobuten-1,2-dion
3,4-DIHYDROXY-3-CYCLOBUTENE-1,2-DIONE · 3,4-DIHYDROXYCYCLOBUT-3-ENE-1,2-DIONE · Squaric · 2-dione · NSC 624671 · squaricaci · SQUARC ACID · SQUARIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 2892-51-5 |
|---|---|
| Summenformel | C4H2O4 |
| Durchschnittliche Molmasse | 114,06 g/mol |
| Monoisotopische Masse | 113,99530854 g/mol |
| SMILES | O=c1c(O)c(O)c1=O |
| InChIKey | PWEBUXCTKOWPCW-UHFFFAOYSA-N |
| PubChem CID | 17913 |
| ChEBI | CHEBI:52141 |
| EC No. | 220-761-4 |
| DTXSID | DTXSID9049409 |
| Lokaler Name | 3,4-Dihydroxy-3-cyclobuten-1,2-dion |
Chemische & physikalische Eigenschaften
| XLogP | -0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 178 |
| Physical Description | Solid[Merck Index] Gray crystalline solid[Sigma-Aldrich MSDS] |
| Schmelzpunkt | >300 °C(lit.) |
| Siedepunkt | 250.96°C |
| Dichte | 1.82 g/cm3 |
| Brechungsindex | 1.5800 (estimate) |
| Flammpunkt | 190 °C |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | 20g/l20 g/L (30 ºC) |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 1.5(at 25℃) |
| Farbe | White to beige |
| pH | 1 (1g/l, H2O, 20℃) |
| Merck | 14,8769 |
| BRN | 774275 |
| InChI | 1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H |
| InChIKey | PWEBUXCTKOWPCW-UHFFFAOYSA-N |
| SMILES | OC1=C(O)C(=O)C1=O |
| CAS Datenbank | 2892-51-5(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Cyclobutene-1,2-dione, 3,4-dihydroxy-(2892-51-5) |
| EPA chemische Informationen | 3-Cyclobutene-1,2-dione, 3,4-dihydroxy- (2892-51-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (72.1%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (86.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (72.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (70.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 61 reports by companies from 9 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 | 1,2-Dihydroxy-3,4-cyclobutenedione: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritantMay cause skin sensitization[Sigma-Aldrich MSDS] Search for (2892-51-5[EC/RN Number]) AND (dermatitis OR allergic OR sensitizer OR sensitization): no reports of skin sensitization[PubMed] |
| Hazard Classes and Categories | Skin Irrit. 2 (72.1%)Skin Sens. 1 (86.9%)Eye Irrit. 2 (72.1%)STOT SE 3 (70.5%)Skin Irrit. 2 (100%)Skin Sens. 1 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3261 |
| Zollcode | 29144090 |
| RTECS-Nr. | GU1800000 |
| R-Sätze (R) | 36/37/38-43 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | 8Eye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
Squaric acid used as intermediate for squaraine dyes and heterocycles. Squaric acid is an immunotherapy used to treat common warts. This treatment is non-toxic, and easy to use. The treatment activated your immune system to combat the warts and therefore it may cause an allergic reaction , similar to poison oak. This reaction can be managed with a topical cortisone cream. Blistering and lightening of the skin may occur, but rarely.Squaric acid derivatives – synthetic targets for ring expansion reactions