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3112-85-4 molecular structure
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methanesulfonylbenzene

ChemBase ID: 7918
Molecular Formular: C7H8O2S
Molecular Mass: 156.20222
Monoisotopic Mass: 156.0245005
SMILES and InChIs

SMILES:
CS(=O)(=O)c1ccccc1
Canonical SMILES:
CS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey:
JCDWETOKTFWTHA-UHFFFAOYSA-N

Cite this record

CBID:7918 http://www.chembase.cn/molecule-7918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methanesulfonylbenzene
IUPAC Traditional name
sulfone, phenyl, methyl-
Synonyms
Methyl phenyl sulfone
Methyl phenyl sulfone
(Methylsulphonyl)benzene
Methyl phenyl sulphone
甲基苯基砜
CAS Number
3112-85-4
EC Number
221-476-8
MDL Number
MFCD00014741
Beilstein Number
1906914
PubChem SID
24885708
160971225
PubChem CID
18369

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.698997  H Acceptors
H Donor LogD (pH = 5.5) 0.81355435 
LogD (pH = 7.4) 0.81355435  Log P 0.81355435 
Molar Refractivity 40.0616 cm3 Polarizability 16.307894 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)
Melting Point
85-87 °C expand Show data source
85-87°C expand Show data source
85-88°C expand Show data source
86-88°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
RTECS
WR6800000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
22-24/25 expand Show data source
36 expand Show data source
TSCA Listed
false 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
H302 expand Show data source
GHS Precautionary statements
P264-P270-P301+P312-P330-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
98+% expand Show data source
Linear Formula
CH3SO2C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 68742 external link
Other Notes
Versatile building block for the construction of diverse functionalities1,2,3,4
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Factors governing the selective alkylation have been studied. Lithium bases favor dialkylation. For monoalkylation, a potassium base, e.g. KH in THF, should be used: J. Org. Chem., 55, 2234 (1990).
  • • Adds to aldehydes and ketones in the presence of base, e.g. n-BuLi, to give ?-hydroxy sulfones. Conversion of the OH to, e.g. to mesylate, and elimination/desulfurative reduction with sodium amalgam provides a 1-substitued or 1,1-disubstituted alkene by the Julia olefination reaction: Tetrahedron Lett., 4833 (1973); J. Chem. Soc., Perkin 1, 829 (1978). For reaction scheme, see Ethyl phenyl sulfone, A10710. The adducts with aldehydes can also be rearranged to give the dimethyl acetals of the homologous aldehydes: J. Chem. Soc., Perkin 1, 1646 (1978). Reaction with acyl halides gives ?-keto sulfones: J. Org. Chem., 53, 906 (1988).
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PATENTS

PATENTS

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INTERNET

INTERNET

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