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5187-82-6 molecular structure
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(2-ethoxy-2-oxoethyl)dimethylsulfanium bromide

ChemBase ID: 89878
Molecular Formular: C6H13BrO2S
Molecular Mass: 229.13522
Monoisotopic Mass: 227.98196266
SMILES and InChIs

SMILES:
O(CC)C(=O)C[S+](C)C.[Br-]
Canonical SMILES:
CCOC(=O)C[S+](C)C.[Br-]
InChI:
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

Cite this record

CBID:89878 http://www.chembase.cn/molecule-89878.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-ethoxy-2-oxoethyl)dimethylsulfanium bromide
IUPAC Traditional name
(2-ethoxy-2-oxoethyl)dimethylsulfanium bromide
Synonyms
(Ethoxycarbonylmethyl)dimethylsulfonium bromide
(Carboethoxymethyl)dimethylsulfonium bromide
(Ethoxycarbonylmethyl)dimethylsulphonium bromide
(乙氧基羰基甲基)二甲基溴化硫鎓
CAS Number
5187-82-6
EC Number
225-968-3
MDL Number
MFCD00830557
MFCD00031604
Beilstein Number
4161472
PubChem SID
162076733
24848710
PubChem CID
78861

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 78861 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.935966  H Acceptors
H Donor LogD (pH = 5.5) -0.4078793 
LogD (pH = 7.4) -0.4078793  Log P -0.4078793 
Molar Refractivity 38.153 cm3 Polarizability 15.975121 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
80(dec.)°C expand Show data source
90-94 °C(lit.) expand Show data source
ca 80°C dec. expand Show data source
Storage Warning
Irritant/Light Sensitive/Hygroscopic/Store under Argon/Keep Cold expand Show data source
RTECS
WR7600000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
3448 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3448 6.1/PG 2 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
C2H5O2CCH2S(CH3)2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 145262 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • The derived ylide does not add to carbonyl compounds, although it does undergo 1,4-addition to enones, with formation of cyclopropanecarboxylic esters: Tetrahedron, 23, 545, (1967); J. Org. Chem., 34, 1240 (1969).
  • • Review of the chemistry of sulfonium ylides: Russ. Chem. Rev., 50, 481 (1981).
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PATENTS

PATENTS

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INTERNET

INTERNET

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