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4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosan
2,2,2-CRYPTAND · CRYPTAND 222 · 4,7,13,16,21,24-HEXAOXA-1,10-DIAZABICYCLO[8.8.8]HEXACOSANE · 2,2,2-CRYPT · KRYPTOFIX(R) 222 · ligand222 · Ligand 222 · CRYPT-2,2,2
![Molekülstruktur von 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosan](/img/chemical/72801.png)
Identifikatoren & physikalische Daten
| CAS No. | 23978-09-8 |
|---|---|
| Summenformel | C18H36N2O6 |
| Durchschnittliche Molmasse | 376,5 g/mol |
| Monoisotopische Masse | 376,25733687 g/mol |
| SMILES | C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2 |
| InChIKey | AUFVJZSDSXXFOI-UHFFFAOYSA-N |
| PubChem CID | 72801 |
| EC No. | 245-962-4 |
| DTXSID | DTXSID00178697 |
| Lokaler Name | 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosan |
Chemische & physikalische Eigenschaften
| XLogP | -1 |
|---|---|
| Polarare Oberfläche (TPSA) | 61,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 8 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 26 |
| Formalladung | 0 |
| Komplexität | 247 |
| Stoffklassen | Nitrogen Compounds -> Other Nitrogen Compounds |
| SpringerMaterials Properties | Chemical shift |
| LogP (Verteilungskoeffizient) | -0.1 |
| Physical Description | Colorless to light yellow crystals[EMD MSDS] |
| Schmelzpunkt | 68-71 °C(lit.) |
| Siedepunkt | 505.03°C (rough estimate) |
| Dichte | 1.1888 (rough estimate) |
| Brechungsindex | 1.5700 (estimate) |
| Lagerbedingungen | Store at +2°C to +8°C. |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly, Heated)soluble |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 7.21±0.20(Predicted) |
| Farbe | White to Off-White |
| BRN | 620282 |
| InChI | InChI=1S/C18H36N2O6/c1-7-21-13-14-24-10-4-20-5-11-25-17-15-22-8-2-19(1)3-9-23-16-18-26-12-6-20/h1-18H2 |
| InChIKey | AUFVJZSDSXXFOI-UHFFFAOYSA-N |
| SMILES | N12CCOCCOCCN(CCOCCOCC1)CCOCCOCC2 |
| CAS Datenbank | 23978-09-8(CAS DataBase Reference) |
| NIST chemische Informationen | 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane(23978-09-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo8.8.8hexacosane: 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 | Intraperitoneal LD50 (rat) = 110 mg/kgIntravenous LD50 (rat) = 35 mg/kg[RTECS] An irritant[EMD MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2934 99 90 |
| RTECS-Nr. | MP4750000 |
| R-Sätze (R) | 36/37/38-22 |
| Toxizität | LD50 orally in Rabbit: > 300 - 2000 mg/kg |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36-36/37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2 |
Anwendungen & Verwendung
Verwenden
Kryptofix 222 is used in the synthesis of hybrid metal-organic salts. It is also an impurity in the preparation of Fludeoxyglucose (D232570), a D-Glucose (G595000) derivative used in the synthesis of sugar nucleotides and oligosaccharides.