1,4-Dichlorbut-2-in

1,4-Dichlorobutyne · DK925 · DKSI002 · DKFELEX0248 · Dichlorobutyne · 1,4-Dichlorbut-2-in · 1,4-dichloro-2-butyn · 1,4-dichloro-1-butyne

https://huagongshe.com/de/chemical/13182

Identifikatoren & physikalische Daten

CAS No.	821-10-3
Summenformel	C4H4Cl2
Durchschnittliche Molmasse	122,98 g/mol
Monoisotopische Masse	121,9690055 g/mol
SMILES	ClCC#CCCl
InChIKey	RCHDLEVSZBOHOS-UHFFFAOYSA-N
PubChem CID	13182
EC No.	212-474-8
DTXSID	DTXSID0061165
Lokaler Name	1,4-Dichlorbut-2-in

Chemische & physikalische Eigenschaften

XLogP	2
Polarare Oberfläche (TPSA)	0
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	0
Frei drehbare Bindungen	0
Schwere Atome	6
Formalladung	0
Komplexität	66
Dampfdruck	1.86 [mmHg]
Physical Description	Colorless or pale yellow liquid[Alfa Aesar MSDS]
Schmelzpunkt	162-165 °C
Siedepunkt	165-168 °C (lit.)
Dichte	1.258 g/mL at 25 °C (lit.)
Brechungsindex	n20/D 1.505(lit.)
Flammpunkt	320 °F
Lagerbedingungen	Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit	Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand	Oil
Farbe	Clear Colourless
BRN	635740
InChI	1S/C4H4Cl2/c5-3-1-2-4-6/h3-4H2
InChIKey	RCHDLEVSZBOHOS-UHFFFAOYSA-N
SMILES	ClCC#CCCl
CAS Datenbank	821-10-3(CAS DataBase Reference)
NIST chemische Informationen	2-Butyne, 1,4-dichloro-(821-10-3)
EPA chemische Informationen	1,4-Dichloro-2-butyne (821-10-3)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (95.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Regulatorische Informationen	1,4-Dichloro-2-butyne: Does not have an individual approval but may be used under an appropriate group standard
Gefahrenübersicht	An irritantCauses lachrymation[Alfa Aesar MSDS] See Dichloroacetylene.
Hazard Classes and Categories	Acute Tox. 3 (11.1%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (95.6%)Acute toxicity (Oral) - Category 3
Unerwünschte Wirkungen	Lacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.
F	8-10
Wassergefährdungsklasse (WGK)	3
TSCA-Inventar-Status	TSCA listed
UN-Transportnummer	UN 2810
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Anwendungen & Verwendung

Verwenden

1,4-Dichloro-2-butyne used in the synthesis of 1,4-disubstituted 1,2,3-triazoles. Also, it is used in the approach of the 20S-camptothecin family of antitumor agents.

Herstellung & Synthese

synthetische

1,4-Dichloro-2-butyne could be conveniently prepared by treating 1,4-butynediol with Thionyl Chloride. However, as a precautionary measure, the medium is diluted with CH2Cl2 and cooled to 30°C before adding thionyl chloride to avoid hazards associated with the exothermicity of the reaction.