CAS 542-81-4 2-Chloroethyl methyl sulfide (HCID 10965)

Names & identifiers

Preferred name: 2-Chloroethyl methyl sulfide
IUPAC: 1-chloro-2-methylsulfanylethane
English name: 2-Chloroethyl methyl sulfide
Molecular formula: C3H7ClS
Molecular weight: 110.61

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 25.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 5
Formal charge: 0
Complexity: 16

Experimental & physicochemical properties

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

Physicochemical properties

Boiling point: 55 · 55-56 °C/30 mmHg (lit.)
Density: 1.11 g/mL · 1.11 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.496(lit.)
Flash point: 108 °F · 108 °F
storage temp.: 2 · 2-8°C
form: clear liquid
color: Colorless to Light yellow to Light orange
Specific Gravity: 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 DataBase Reference: 542 · 542-81-4(CAS DataBase Reference)
FDA UNII: 422 D246XB5 · 422D246XB5
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS05,GHS06,GHS08
Signal word: Danger
Hazard statements: 226 · H226-H302-H311+H331-H314-H350
Precautionary statements: 210 · P210-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: C,T
Risk Statements: 10 · 10-20/22-34-23/24-22-45
Safety Statements: 26 · 26-36/37/39-45-53
RIDADR: 2924 · UN 2924 3/PG 3
WGK Germany: 3 · 3
F: 10 · 10-13
HS Code: 2930.9 · 2930.90.9250
HazardClass: 3.2 · 3.2
PackingGroup: III
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 OralCarc · Acute Tox. 4 OralCarc. 1AFlam. Liq. 3Skin Corr. 1B

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

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%)

Toxicology

Adverse EffectsDermatotoxin - Skin burns.

Safety data

F: 10-13
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2924 3/PG 3
hs_code: 2930.90.9250
risk_code: 10-20/22-34-23/24-22-45
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS06,GHS08
hazard_code: C,T
safety_code: 26-36/37/39-45-53
hazard_class: 3.2
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H302-H311+H331-H314-H350
Hazard Classifications: Acute Tox. 4 OralCarc. 1AFlam. Liq. 3Skin Corr. 1B
Precautionary statements: P210-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Applications

Uses2-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.