2-Chloroethyl methyl sulfide (HCID 10965)

Namen und Bezeichner

Bevorzugter Name: 2-Chloroethyl methyl sulfide
IUPAC: 1-chloro-2-methylsulfanylethane
Lokaler Name: 2-Chlorethylmethylsulfid
Englischer Name: 2-Chloroethyl methyl sulfide
Summenformel: C3H7ClS
Molmasse: 110.61

Namen und Synonyme

2-Chloroethyl methyl sulfide542-81-41-CHLORO-2-(METHYLTHIO)ETHANEEthane, 1-chloro-2-(methylthio)-NSC-91724422D246XB5DTXSID50202557CEMSRefChem:470425DTXCID80125048208-828-6(2-Chloroethyl)(methyl)sulfane

Weitere Namen anzeigen

NSC 91724HEMISULFUR MUSTARD2-CHLOROETHYLMETHYLSULPHIDE2-(METHYLTHIO)ETHYL CHLORIDEB-CHLOROETHYL METHYL SULFIDEMethyl 2-chloroethyl sulfideSulfide, 2-chloroethyl methyl

1-Chloro-2-(methylsulfanyl)ethane1-chloro-2-methylsulfanylethane2-Methylthioethyl chloride2-Chloroethyl methyl sulphideC3H7ClS2-chloroethyl methylsulfide2-Chloroethyl-d4 methyl sulfide1-chloro-2-methylsulfanyl-ethane

Datenbank-Bezeichner

CAS: 542-81-4
PubChem CID: 10965
DTXSID: DTXSID50202557
UNII: 422D246XB5
EC Number: 208-828-6
Nikkaji: J35.932G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 25,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 5
Formalladung: 0
Komplexität: 16

Experimentelle und physikochemische Eigenschaften

Physical DescriptionYellow liquid with a stench; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Siedepunkt: 55 · 55-56 °C/30 mmHg (lit.)
Dichte: 1.11 g/mL · 1.11 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.496(lit.)
Flammpunkt: 108 °F · 108 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: clear liquid
Farbe: Colorless to Light yellow to Light orange
Wichte: 1.12 · 1.12
BRN: 1731033 · 1731033
Henry's Law Constant: 5.3 · 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 · 542-81-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H226 (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.

Gefahrenhinweise

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract; Harmful by ingestion; Toxic by inhalation and skin absorption; Possible carcinogen; [Sigma-Aldrich MSDS] See Bis(2-chloroethyl)sulfide.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 4 (97.7%)；Acute Tox. 3 (95.3%)；Skin Corr. 1B (100%)；Acute Tox. 3 (95.3%)；Carc. 1A (95.3%)

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.

Sicherheitsdaten

F: 10-13
wgk: 3
ridadr: UN 2924 3/PG 3
hs_code: 2930.90.9250
risk_code: 10-20/22-34-23/24-22-45
hazard_code: C,T
safety_code: 26-36/37/39-45-53
hazard_class: 3.2
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 4 OralCarc. 1AFlam. Liq. 3Skin Corr. 1B

Chemie und Industrie

Anwendungen

Verwenden2-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.