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Pentylchlorformiat
N-PENTYL CHLOROFORMATE · pentyl carbonochloridate · oridocarbonate · AMYL CHLOROFORMATE · n-Amyl chloroformate · PENTYL CHLOROFORMATE · N-Pentilcloroformiato · n-Pentyl Chlorformate
Identifikatoren & physikalische Daten
| CAS No. | 638-41-5 |
|---|---|
| Summenformel | C6H11ClO2 |
| Durchschnittliche Molmasse | 150,6 g/mol |
| Monoisotopische Masse | 150,04475727 g/mol |
| SMILES | CCCCCOC(=O)Cl |
| InChIKey | XHRRYUDVWPPWIP-UHFFFAOYSA-N |
| PubChem CID | 69489 |
| EC No. | 211-336-4 |
| DTXSID | DTXSID0060933 |
| Lokaler Name | Pentylchlorformiat |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 83,1 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Physical Description | Liquid |
| Siedepunkt | 161 °C |
| Dichte | 1,04 g/cm3 |
| Brechungsindex | 1.4181 |
| Flammpunkt | 53 °C |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| Löslichkeit | Chloroform, Ethyl Acetate1.213g/L at 25℃ |
| Aggregatzustand | Oil |
| Farbe | Colourless |
| InChI | InChI=1S/C6H11ClO2/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3 |
| InChIKey | XHRRYUDVWPPWIP-UHFFFAOYSA-N |
| SMILES | C(Cl)(OCCCCC)=O |
| LogP (Verteilungskoeffizient) | 3.03 |
| CAS Datenbank | 638-41-5(CAS DataBase Reference) |
| NIST chemische Informationen | Carbonochloridic acid, pentyl ester(638-41-5) |
| EPA chemische Informationen | Carbonochloridic acid, pentyl ester (638-41-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P234, P240, P241, P242, P243, P260, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P320, P321, P330, P363, P370+P378, P390, P403+P233, P403+P235, P405, P406, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 86 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Carbonochloridic acid, pentyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Carbonochloridic acid, pentyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 01-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19499 |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3277 |
| Zollcode | 29159000 |
| R-Sätze (R) | 10-23-34 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-36-45-36/37/39 |
| Gefahrenklasse | 6.1, 3, 8 |
Anwendungen & Verwendung
Verwenden
n-Pentyl Chloroformate is a chemical reagent used in the synthesis of intermediates for Capecitabine (C175650), an antineoplastic agent. As well as used for the synthesis of other pharmaceuticals such as dabigatran etexilate (D100150), a direct thrombin inhibitor.