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1-Chlor-3-methylbut-2-en
1-CHLORO-3-METHYLBUT-2-ENE · PRENYL CHLORIDE · Isopentenyl chloride · -2-butene · Isoprenylchloride · Isoprenyl chloride · chloroisopentylene · 1-Chloro-3-methyl-2-
Identifikatoren & physikalische Daten
| CAS No. | 503-60-6 |
|---|---|
| Summenformel | C5H9Cl |
| Durchschnittliche Molmasse | 104,58 g/mol |
| Monoisotopische Masse | 104,03927797 g/mol |
| SMILES | CC(C)=CCCl |
| InChIKey | JKXQKGNGJVZKFA-UHFFFAOYSA-N |
| PubChem CID | 10429 |
| EC No. | 207-972-7 |
| DTXSID | DTXSID7060120 |
| Lokaler Name | 1-Chlor-3-methylbut-2-en |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 51 |
| Stoffklassen | Other Classes -> Halogenated Aliphatics, Unsaturated |
| SpringerMaterials Properties | Density |
| Dichte | 0.9273 @ 20 °C/4 °C0.928 g/mL at 25 °C (lit.) |
| Löslichkeit | INSOL IN WATERSOL IN ALCOHOL, ETHER, ACETONEVERY SOL IN CHLOROFORMsoluble in Chloroform, Ethyl AcetateMiscible with chloroform, acetone, diethyl ether and alcohol. Immiscible with water. |
| Siedepunkt | 109 °C @ 760 MM HG58-59 °C/120 mmHg (lit.) |
| Brechungsindex | INDEX OF REFRACTION: 1.4485 @ 20 °C/Dn20/D 1.4488(lit.) |
| Physical Description | Colorless liquid[MSDSonline] |
| Flammpunkt | 56 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Light yellow |
| InChI | InChI=1S/C5H9Cl/c1-5(2)3-4-6/h3H,4H2,1-2H3 |
| InChIKey | JKXQKGNGJVZKFA-UHFFFAOYSA-N |
| SMILES | C(Cl)/C=C(/C)\C |
| CAS Datenbank | 503-60-6(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Butene, 1-chloro-3-methyl-(503-60-6) |
| EPA chemische Informationen | 2-Butene, 1-chloro-3-methyl- (503-60-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH225 (98.3%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 60 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Butene, 1-chloro-3-methyl-Status: Active Update: 18-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20883 |
| Gefahrenübersicht | A skin and severe eye irritant[MSDSonline] |
| Hazard Classes and Categories | Flam. Liq. 2 (98.3%) |
| Toxicity Data | LC50 (rat) = 3,580 mg/m3 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1993 3/PG 2 |
| Zollcode | 29032990 |
| R-Sätze (R) | 11-36/37/38 |
| Gefahrensymbole | F,Xi |
| Sicherheitshinweise (S) | 16-26-27-36/37/39 |
| Gefahrenklasse | 3Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
| Gefahrstoffdaten | 503-60-6(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
1-Chloro-3-methyl-2-butene is used in the synthesis of geraniol. It is also used as an alkylating agent and as a reagent in hyperforin. Further, it is used as an antibiotic to inhibit growth of tumor cells.