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77-77-0 molecular structure
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(ethenesulfonyl)ethene

ChemBase ID: 9852
Molecular Formular: C4H6O2S
Molecular Mass: 118.15424
Monoisotopic Mass: 118.00885043
SMILES and InChIs

SMILES:
S(=O)(=O)(C=C)C=C
Canonical SMILES:
C=CS(=O)(=O)C=C
InChI:
InChI=1S/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2
InChIKey:
AFOSIXZFDONLBT-UHFFFAOYSA-N

Cite this record

CBID:9852 http://www.chembase.cn/molecule-9852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(ethenesulfonyl)ethene
IUPAC Traditional name
vinyl sulfone
Synonyms
Divinyl sulfone
Diethenyl sulphone
Divinyl sulphone
Vinyl sulfone
Divinyl sulfone
(vinylsulfonyl)ethene
乙烯砜
二乙烯基砜
CAS Number
77-77-0
EC Number
201-057-6
MDL Number
MFCD00008623
Beilstein Number
1071329
PubChem SID
24900744
24867488
160973159
PubChem CID
6496

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.163724  LogD (pH = 7.4) 0.163724 
Log P 0.163724  Molar Refractivity 27.6062 cm3
Polarizability 11.80689 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)
Melting Point
-26 °C(lit.) expand Show data source
-26°C expand Show data source
ca -26°C expand Show data source
Boiling Point
233-234°C expand Show data source
233-234°C expand Show data source
234 °C(lit.) expand Show data source
Flash Point
102 °C expand Show data source
102°C expand Show data source
102°C(215°F) expand Show data source
215.6 °F expand Show data source
216 °F expand Show data source
Density
1.0177 expand Show data source
1.177 expand Show data source
1.177 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.476 expand Show data source
1.4760 expand Show data source
n20/D 1.476(lit.) expand Show data source
n20/D 1.477 expand Show data source
Storage Warning
TOXIC, CORROSIVE expand Show data source
Very Toxic/Irritant/Corrosive/Carcinogenic/Light Sensitive/Keep Cold expand Show data source
RTECS
KM7175000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2810 expand Show data source
UN2927 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
25-27-34 expand Show data source
25-27-36/37/38 expand Show data source
Safety Statements
20-23-26-27/28-36/37/39-45-60 expand Show data source
26-28.1-36/37-45 expand Show data source
26-28-36/37-45 expand Show data source
TSCA Listed
false expand Show data source
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
H300 + H310-H315-H318-H335 expand Show data source
H300-H310-H314-H318 expand Show data source
GHS Precautionary statements
P261-P264-P280-P301 + P310-P302 + P350-P305 + P351 + P338 expand Show data source
P280-P262-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, 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
≥98.0% (GC) expand Show data source
97% expand Show data source
97%, stab. with 0.05% hydroquinone expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Contains
~0.05% hydroquinone as stabilizer expand Show data source
<650 ppm hydroquinone as inhibitor expand Show data source
Linear Formula
(CH2=CH)2SO2 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - OR10898 external link
Stabilised with hydroquinone
Sigma Aldrich - V3700 external link
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reactive dienophile and Michael acceptor. Reacts with oximes to give bicyclic products derived from dipolar cycloaddition of a transient nitrone intermediate: Tetrahedron Lett., 29, 2417 (1988):
  • • In the presence of thiazolium salt catalysts (see 3-Benzyl-5-(2-hydroxyethyl)-4-methylthiazolium chloride, L08750), the Stetter reaction with aldehydes gives 1,4-diketones by loss of SO2 from the intermediate dialkyl sulfone: Chem. Ber., 114, 1226 (1981); for a related example, see Phenyl vinyl sulfone, A14794. Cyclization of the 1,4-diones derived from pyrrole-, furan- and thiophene-2-carboxaldehydes provides a route to polypyrroles and analogues as potential porphyrin-type subunits: J. Org. Chem., 55, 2904 (1990).
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PATENTS

PATENTS

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INTERNET

INTERNET

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