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Cyclopentylphenylessigsure
2-CYCLOPENTYL-2-PHENYLACETIC ACID · (2RS)-2-Cyclopentyl-2-phenylacetic Acid · CYCLOPENTYLPHENYLACETIC ACID · Glycopyrronium Bromide EP Impurity K · SKL637 · NSC 68311 · Glycopyrronium impurity K · Glycopyrrolate Impurity 14
Identifikatoren & physikalische Daten
| CAS No. | 3900-93-4 |
|---|---|
| Summenformel | C13H16O2 |
| Durchschnittliche Molmasse | 204,26 g/mol |
| Monoisotopische Masse | 204,11502975 g/mol |
| SMILES | O=C(O)C(c1ccccc1)C1CCCC1 |
| InChIKey | BCJIDGDYYYBNNB-UHFFFAOYSA-N |
| PubChem CID | 98014 |
| EC No. | 223-454-3 |
| DTXSID | DTXSID90884018 |
| Lokaler Name | Cyclopentylphenylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 3,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 213 |
| Schmelzpunkt | 98-100 °C(lit.) |
| Siedepunkt | 302.76°C (rough estimate) |
| Dichte | 1.0404 (rough estimate) |
| Brechungsindex | 1.5180 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | methanol: soluble50mg/mL, clear, colorlessInsoluble in water. |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 4.36±0.10(Predicted) |
| Farbe | White to Light yellow to Light orange |
| BRN | 1956835 |
| InChI | 1S/C13H16O2/c14-13(15)12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,14,15) |
| InChIKey | BCJIDGDYYYBNNB-UHFFFAOYSA-N |
| SMILES | OC(=O)C(C1CCCC1)c2ccccc2 |
| CAS Datenbank | 3900-93-4(CAS DataBase Reference) |
| EPA chemische Informationen | Benzeneacetic acid, .alpha.-cyclopentyl- (3900-93-4) |
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 5 reports by companies from 2 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 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163900 |
| Sicherheitshinweise (S) | 24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Cyclopentylphenylacetic acid was used in the synthesis of:1-cyclopentyl-l-phenyl-2-(p-alkoxyphenyl)ethylenessoft ester analogs of anticholinergics