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Dibutyl squarate
SADBE · SQUARIC ACID DIBUTYL ESTER · 3,4-DIBUTOXYCYCLOBUT-3-ENE-1,2-DIONE · DIBUTYL SQUARATE · di-n-butyl squarate · TIMTEC-BB SBB007902 · SQUARIC ACID DI-N-BUTYL ESTER · Squaric acid dibutyl ester,97%
Identifikatoren & physikalische Daten
| CAS No. | 2892-62-8 |
|---|---|
| Summenformel | C12H18O4 |
| Durchschnittliche Molmasse | 226,27 g/mol |
| Monoisotopische Masse | 226,12050906 g/mol |
| SMILES | CCCCOc1c(OCCCC)c(=O)c1=O |
| InChIKey | XBRWELTXMQSEIN-UHFFFAOYSA-N |
| PubChem CID | 65108 |
| ChEMBL | CHEMBL2435707 |
| ChEBI | CHEBI:53612 |
| EC No. | 628-906-7 |
| DTXSID | DTXSID30183113 |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 274 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Siedepunkt | 139 °C0.5 mm Hg(lit.) |
| Dichte | 1.047 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.494(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to yellow |
| Löslichkeit | INSOLUBLE |
| BRN | 1968189 |
| InChI | InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3 |
| InChIKey | XBRWELTXMQSEIN-UHFFFAOYSA-N |
| SMILES | C1(=O)C(OCCCC)=C(OCCCC)C1=O |
| CAS Datenbank | 2892-62-8(CAS DataBase Reference) |
| NIST chemische Informationen | Dibutyl squarate(2892-62-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29145090 |
| RTECS-Nr. | GU1772066 |
| R-Sätze (R) | 36/37/38-42/43 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-27-36/37/39-45 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Squaric acid and its derivatives (Dibutyl squarate) are used in synthesis of pharmaceutical intermediates, squarylium dyes, and photoconducting squaraines.