CAS 5187-82-6 (2-Ethoxy-2-oxoethyl)dimethylsulphonium bromide (HCID 78861)

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Basic information

CAS: 5187-82-6
Standard SMILES: CCOC(=O)C[S+](C)C.[Br-]
InChIKey: JXFPTJYKYKVENJ-UHFFFAOYSA-M
Molecular formula: C6H13BrO2S
Average molar mass: 229.14 g/mol
Monoisotopic mass: 227.98196276

Names & identifiers

Preferred name: (2-Ethoxy-2-oxoethyl)dimethylsulphonium bromide
IUPAC: (2-ethoxy-2-oxoethyl)-dimethylsulfanium bromide
English name: (Ethoxycarbonylmethyl)dimethylsulfonium bromide
Molecular formula: C5H11BrO2S
Molecular weight: 215.11

Names & synonyms

(2-Ethoxy-2-oxoethyl)dimethylsulphonium bromideRefChem:395747225-968-35187-82-6(Ethoxycarbonylmethyl)dimethylsulfonium bromide(2-ethoxy-2-oxoethyl)dimethylsulfonium bromide(2-ethoxy-2-oxoethyl)dimethylsulfanium bromide(Carbethoxymethyl)dimethylsulfonium bromideAI3-61471MFCD00830557Sulfonium, bromide, ethyl ester(2-ethoxy-2-oxoethyl)-dimethylsulfanium;bromide

Show more names

RMA-299(2-ethoxy-2-oxoethyl)-dimethylsulfaniumcarbethoxymethyl-dimethylsulfoniumbromide(carbethoxymethyl)dimethyl-sulfoniubromide(carboethoxymethyl)dimethylsulfonium bromideDimethyl(2-oxo-2-ethoxyethyl)sulfonium·bromide(2-Oxo-2-ethoxyethyl)dimethylsulfonium·bromide(2-ethoxy-2-oxoethyl)-dimethylsulfanium bromide

Carboethoxymethyl Dimethylsulphonium Bromide(ethoxycarbonylmethyl)dimethyl sulfonium bromide(2-Ethoxy-2-oxoethyl)(dimethyl)sulphonium bromideCarbethoxymethyl-dimethylsulfonium bromideEINECS 225-968-3NSC 122299Sulfonium, (carbethoxymethyl)dimethyl-, bromideSulfonium, (2-ethoxy-2-oxoethyl)dimethyl-, bromide

Properties

Computed structural properties

Topological polar surface area: 27.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 10
Formal charge: 0
Complexity: 91.1

Physicochemical properties

Melting point: 90 · 90-94 °C (lit.)
storage temp.: 2 · 2-8°C, sealed storage, away from moisture
form: crystalline powder
color: White
BRN: 4161472 · 4161472
InChI: 1S/C6H13O2S.BrH/c1-4-8-6(7)5-9(2)3;/h4-5H2,1-3H3;1H/q+1;/p-1
InChIKey: JXFPTJYKYKVENJ-UHFFFAOYSA-M
SMILES: Br.CCOC(=O)C[S](C)C
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: WR7600000
ridadr: UN 3448 6.1/PG 2
hs_code: 2930909899
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses(Ethoxycarbonylmethyl)dimethylsulfonium bromide was used in synthesis of α-sulfanyl-β-amino acid derivatives by using nanocrystalline magnesium oxide. It was used during cyclopropanation of (-)-(S)-2-(p-tolylsulfinyl)cyclopent-2-enone.