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16212-05-8 molecular structure
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(prop-2-ene-1-sulfonyl)benzene

ChemBase ID: 8790
Molecular Formular: C9H10O2S
Molecular Mass: 182.2395
Monoisotopic Mass: 182.04015056
SMILES and InChIs

SMILES:
c1cccc(c1)S(=O)(=O)CC=C
Canonical SMILES:
C=CCS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C9H10O2S/c1-2-8-12(10,11)9-6-4-3-5-7-9/h2-7H,1,8H2
InChIKey:
KYPIULIVYSQNNT-UHFFFAOYSA-N

Cite this record

CBID:8790 http://www.chembase.cn/molecule-8790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(prop-2-ene-1-sulfonyl)benzene
IUPAC Traditional name
allyl phenyl sulfone
Synonyms
Allyl phenyl sulfone
Allyl phenyl sulphone
Allyl phenyl sulfone
烯丙基苯砜
CAS Number
16212-05-8
EC Number
240-338-8
MDL Number
MFCD00014739
Beilstein Number
1863561
PubChem SID
160972097
24859097
PubChem CID
85330

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6969934  LogD (pH = 7.4) 1.6969934 
Log P 1.6969934  Molar Refractivity 49.1413 cm3
Polarizability 19.743593 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
110-113 °C/0.5 mmHg(lit.) expand Show data source
111-113°C/0.5mm expand Show data source
112°C/0.5mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.189 expand Show data source
1.189 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5487 expand Show data source
n20/D 1.548 expand Show data source
n20/D 1.548(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Light Sensitive expand Show data source
RTECS
WR2400000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
36/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5SO2CH2CH=CH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212616 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 317713 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 06061 external link
Other Notes
Starting material for the preparation of 1-alkyl-2-methylethenes1; Michael additions to enones2; Synthesis of α,β-unsaturated nitriles3

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Alkylation of the lithio-derivative and rearrangement to the (E)-ɑ?-unsaturated sulfone, followed by cleavage with alkali metal, provides a route to alkenes: J. Chem. Soc., Perkin 1, 123 (1977):
  • • For review of allylic and benzylic carbanions substituted by heteroatoms, see: Org. React., 27, 1 (1982).
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PATENTS

PATENTS

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INTERNET

INTERNET

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