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3680-02-2 molecular structure
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methanesulfonylethene

ChemBase ID: 140669
Molecular Formular: C3H6O2S
Molecular Mass: 106.14354
Monoisotopic Mass: 106.00885043
SMILES and InChIs

SMILES:
CS(=O)(=O)C=C
Canonical SMILES:
C=CS(=O)(=O)C
InChI:
InChI=1S/C3H6O2S/c1-3-6(2,4)5/h3H,1H2,2H3
InChIKey:
WUIJTQZXUURFQU-UHFFFAOYSA-N

Cite this record

CBID:140669 http://www.chembase.cn/molecule-140669.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methanesulfonylethene
IUPAC Traditional name
methyl vinyl sulfone
Synonyms
methanesulfonylethene
Methyl vinyl sulfone
(Methylsulfonyl)ethylene
甲基乙烯基砜
甲基乙烯砜
CAS Number
3680-02-2
EC Number
222-958-0
MDL Number
MFCD00007567
Beilstein Number
878198
PubChem SID
24854858
162234910
PubChem CID
19354

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19354 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5686239  LogD (pH = 7.4) -0.5686239 
Log P -0.5686239  Molar Refractivity 24.0696 cm3
Polarizability 10.227511 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
115-117 °C/19 mmHg(lit.) expand Show data source
115-117°C/19mm expand Show data source
Flash Point
>109°C(228°F) expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.212 expand Show data source
1.212 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4630 expand Show data source
n20/D 1.463(lit.) expand Show data source
Hydrophobicity(logP)
-1.053 expand Show data source
RTECS
WR6825000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2810 expand Show data source
UN2810 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
1 expand Show data source
I expand Show data source
Risk Statements
22-27-41 expand Show data source
Safety Statements
26-28-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H310-H318 expand Show data source
H310-H302-H318 expand Show data source
GHS Precautionary statements
P280-P302 + P350-P305 + P351 + P338-P310 expand Show data source
P280-P305+P351+P338-P302+P352-P309-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2810 6.1/PG 1 expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... LOC129293(129293) expand Show data source
Purity
95% expand Show data source
95%, stab. with 200ppm 4-tert-butylphenol expand Show data source
98% expand Show data source
Contains
0.02% p-tert-butylphenol as stabilizer expand Show data source
Linear Formula
H2C=CHSO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 247197 external link
Application
Used in a Heck vinylation of aryl halides.1
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • For use of vinyl sulfones in the Diels-Alder reaction, see: J. Am. Chem. Soc., 102, 853 (1980); Tetrahedron Lett., 23, 5127 (1982); J. Org. Chem., 48, 141 (1983).
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PATENTS

PATENTS

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INTERNET

INTERNET

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