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34452-56-7 molecular structure
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trimethyl[2-(4-methylbenzenesulfonyl)ethynyl]silane

ChemBase ID: 146044
Molecular Formular: C12H16O2SSi
Molecular Mass: 252.40474
Monoisotopic Mass: 252.06402728
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)C#C[Si](C)(C)C
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)C#C[Si](C)(C)C
InChI:
InChI=1S/C12H16O2SSi/c1-11-5-7-12(8-6-11)15(13,14)9-10-16(2,3)4/h5-8H,1-4H3
InChIKey:
MMUNNGUGQXEUBR-UHFFFAOYSA-N

Cite this record

CBID:146044 http://www.chembase.cn/molecule-146044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trimethyl[2-(4-methylbenzenesulfonyl)ethynyl]silane
IUPAC Traditional name
trimethyl[2-(4-methylbenzenesulfonyl)ethynyl]silane
Synonyms
1-(p-Toluenesulfonyl)-2-(trimethylsilyl)acetylene
2-(Trimethylsilyl)ethynyl p-tolyl sulfone
p-Tolyl [2-(trimethylsilyl)ethynyl] sulfone
1-(对甲苯磺酰基)-2-(三甲基甲硅烷基)乙炔
2-(三甲基甲硅烷基)乙炔基对甲苯基砜
对甲苯基[2-(三甲基甲硅烷基)乙炔基]砜
CAS Number
34452-56-7
MDL Number
MFCD00192508
Beilstein Number
2650368
PubChem SID
162240243
24866490
24889308
PubChem CID
5075769

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5075769 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7673  LogD (pH = 7.4) 3.7673 
Log P 3.7673  Molar Refractivity 61.0044 cm3
Polarizability 27.268057 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
80-83 °C(lit.) 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (CHN) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3)3SiC≡CSO2C6H4CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 423343 external link
Packaging
5 g in glass bottle
Sigma Aldrich - 90135 external link
Other Notes
Powerful Michael acceptor for vinylations1,2; Sterically hindered dipolarophile for cycloadditions3,4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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