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Methyl-5-bromvalerat
METHYL 5-BROMOPENTANOATE · Pentanoic acid, 5-bromo-, methyl ester · 5-broMo-Methyl E · 5-broMo-pentanoate · METHYL 5-BROMVALERATE · Methyl 5-bromoacetate · METHYL 5-BROMOVALERATE · Methyl5-Bromovalerate>Methyl5-bromovalerate,97%
Identifikatoren & physikalische Daten
| CAS No. | 5454-83-1 |
|---|---|
| Summenformel | C6H11BrO2 |
| Durchschnittliche Molmasse | 195,05 g/mol |
| Monoisotopische Masse | 193,99424169 g/mol |
| SMILES | COC(=O)CCCCBr |
| InChIKey | RAVVJKCSZXAIQP-UHFFFAOYSA-N |
| PubChem CID | 79557 |
| EC No. | 226-709-7 |
| DTXSID | DTXSID4063907 |
| Lokaler Name | Methyl-5-bromvalerat |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| 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 |
| Siedepunkt | 79-80°C 4mm |
| Dichte | 1.363 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.463(lit.) |
| Flammpunkt | 211 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| Wichte | 1.363 |
| Farbe | Clear colorless to brown |
| Löslichkeit | Slightly soluble in water. |
| BRN | 1749649 |
| InChI | InChI=1S/C6H11BrO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3 |
| InChIKey | RAVVJKCSZXAIQP-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)CCCCBr |
| CAS Datenbank | 5454-83-1(CAS DataBase Reference) |
| EPA chemische Informationen | Methyl 5-bromovalerate (5454-83-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.WarningH315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Pentanoic acid, 5-bromo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (66.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29159080 |
| Sicherheitshinweise (S) | 23-24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
It is employed as an intermediate in the production of Apixaban .