2-Chlorethylmethylsulfid

(2-Chloroethyl)(Methyl)sulfane · 1-Chloro-2-(methylthio)ethane · NSC 91724 · HEMISULFUR MUSTARD · 2-CHLOROETHYLMETHYLSULPHIDE · 2-(METHYLTHIO)ETHYL CHLORIDE · B-CHLOROETHYL METHYL SULFIDE · Methyl 2-chloroethyl sulfide

https://huagongshe.com/de/chemical/10965

Molekülstruktur von 2-Chlorethylmethylsulfid

Identifikatoren & physikalische Daten

CAS No.	542-81-4
Summenformel	C3H7ClS
Durchschnittliche Molmasse	110,61 g/mol
Monoisotopische Masse	109,9956991 g/mol
SMILES	CSCCCl
InChIKey	MYFKLQFBFSHBPA-UHFFFAOYSA-N
PubChem CID	10965
EC No.	208-828-6
DTXSID	DTXSID50202557
Lokaler Name	2-Chlorethylmethylsulfid

Chemische & physikalische Eigenschaften

XLogP	1,5
Polarare Oberfläche (TPSA)	25,3
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	2
Schwere Atome	5
Formalladung	0
Komplexität	16
Physical Description	Yellow liquid with a stench[Sigma-Aldrich MSDS]
Siedepunkt	55-56 °C/30 mmHg (lit.)
Dichte	1.11 g/mL at 25 °C (lit.)
Brechungsindex	n20/D 1.496(lit.)
Flammpunkt	108 °F
Lagerbedingungen	2-8°C
Aggregatzustand	clear liquid
Farbe	Colorless to Light yellow to Light orange
Wichte	1.12
BRN	1731033
Henry-Konstante	5.3×10-2 mol/(m3Pa) at 25℃, Bartelt-Hunt et al. (2008)
InChI	InChI=1S/C3H7ClS/c1-5-3-2-4/h2-3H2,1H3
InChIKey	MYFKLQFBFSHBPA-UHFFFAOYSA-N
SMILES	C(Cl)CSC
CAS Datenbank	542-81-4(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]H311 (95.3%): Toxic in contact with skin [Danger Acute toxicity, dermal]H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H331 (95.3%): Toxic if inhaled [Danger Acute toxicity, inhalation]H350 (95.3%): May cause cancer [Danger Carcinogenicity]P203, P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P318, P321, P330, P361+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 5 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.
Gefahrenübersicht	Causes burnsInhalation may cause corrosive injuries to upper respiratory tractHarmful by ingestionToxic by inhalation and skin absorptionPossible carcinogen[Sigma-Aldrich MSDS] See Bis(2-chloroethyl)sulfide.
Hazard Classes and Categories	Flam. Liq. 3 (100%)Acute Tox. 4 (97.7%)Acute Tox. 3 (95.3%)Skin Corr. 1B (100%)Carc. 1A (95.3%)
Unerwünschte Wirkungen	Dermatotoxin - Skin burns.
F	10-13
Wassergefährdungsklasse (WGK)	3
UN-Transportnummer	UN 2924 3/PG 3
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Anwendungen & Verwendung

Verwenden

2-Chloroethyl methyl sulfide is a monofunctional chemical analog of sulfur mustard and has been used to study the potential of 2,6-dithiopurine as an antagonist of sulfur mustard.