HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Chlorbut-1-en
3-chlorobut-1-ene · oro-1-butene · 3-Chlor-1-buten · 3-chloro-1-buten · 2-Chloro-3-butene · 3-CHLORO-1-BUTENE · 1-butene,3-chloro- · g-Chloro-a-butylene
Identifikatoren & physikalische Daten
| CAS No. | 563-52-0 |
|---|---|
| Summenformel | C4H7Cl |
| Durchschnittliche Molmasse | 90,55 g/mol |
| Monoisotopische Masse | 90,0236279 g/mol |
| SMILES | C=CC(C)Cl |
| InChIKey | VZGLVCFVUREVDP-UHFFFAOYSA-N |
| PubChem CID | 11242 |
| EC No. | 209-252-8 |
| DTXSID | DTXSID50870614 |
| Lokaler Name | 3-Chlorbut-1-en |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 5 |
| Formalladung | 0 |
| Komplexität | 32,6 |
| Stoffklassen | Other Classes -> Halogenated Aliphatics, Unsaturated |
| Dampfdruck | 153.0 [mmHg] |
| Physical Description | DL-, D(-)-, and L(+)-forms are liquids[Merck Index] Clear colorless liquid[Sigma-Aldrich MSDS] Pungent odor[Alfa Aesar MSDS] |
| Schmelzpunkt | -50 °C |
| Siedepunkt | 62-65 °C (lit.) |
| Dichte | 0.9 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.419(lit.) |
| Flammpunkt | −4 °F |
| Lagerbedingungen | 0-6°C |
| Löslichkeit | sol all organic solventsimmiscible |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Merck | 2131 |
| BRN | 1679232 |
| Henry-Konstante | 5.6×10-4 mol/(m3Pa) at 25℃, Ebert et al. (2023) |
| InChI | 1S/C4H7Cl/c1-3-4(2)5/h3-4H,1H2,2H3 |
| InChIKey | VZGLVCFVUREVDP-UHFFFAOYSA-N |
| SMILES | CC(Cl)C=C |
| CAS Datenbank | 563-52-0(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Butene, 3-chloro-(563-52-0) |
| EPA chemische Informationen | 1-Butene, 3-chloro- (563-52-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH225 (54.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 82 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 3-Chloro-1-butene: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Stabilized with 3% or less sodium carbonate (CAS# 497-19-8)A moderate eye irritantMay cause skin sensitization[Sigma-Aldrich MSDS] An eye irritant and lachrymatorToxic by ingestionOral LD50 (rat) = 355-405 mg/kg[Alfa Aesar MSDS] See 3-Chloro-2-methyl-1-propene. Search for (563-52-0[EC/RN Number]) AND (allergic OR sensitizer OR sensitization OR dermatitis): no results[PubMed] |
| Hazard Classes and Categories | Flam. Liq. 2 (54.9%) |
| Unerwünschte Wirkungen | Lacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears. |
| F | 8-19 |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1993 3/PG 2 |
| Zollcode | 29032990 |
| RTECS-Nr. | EM4261000 |
| R-Sätze (R) | 11-43-36/37/38-22 |
| Gefahrensymbole | F,Xi,Xn |
Anwendungen & Verwendung
Verwenden
3-Chloro-1-butene is used as a alkylating agent and organometallic precursor useful for introduction of 2-buten-1-yl (crotyl) and 1-buten-3- yl moieties).
Herstellung & Synthese
synthetische
3-Chloro-1-butene is prepared from 1-buten-3-ol using PCl3/py, SOCl2/HMPA, Ph3P/CCl4, Ph3P/CCl3COCCl, Me2CC(Cl)NMe or PO(OPh)2Cl/LiCl; from 2-buten-1-ol using SOCl2/FeCl3.