Propargyl p-toluenesulfonate - CAS 6165-76-0

Catalog:	BB031217
Product Name:	Propargyl p-toluenesulfonate
CAS:	6165-76-0
Synonyms:	prop-2-ynyl 4-methylbenzenesulfonate

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	prop-2-ynyl 4-methylbenzenesulfonate
Description:	Protected Propargyl. A possible genotoxic compound that can affect the bacterial and mammalian cell systems.
Molecular Weight:	210.25
Molecular Formula:	C10H10O3S
Canonical SMILES:	CC1=CC=C(C=C1)S(=O)(=O)OCC#C
InChI:	InChI=1S/C10H10O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3
InChI Key:	LMBVCSFXFFROTA-UHFFFAOYSA-N
Boiling Point:	344 °C at 760 mmHg
Purity:	> 95.0 % (GC)
Density:	1.215 g/cm³
Appearance:	Clear colorless to brown liquid
Storage:	2-8 °C
MDL:	MFCD00078365
LogP:	2.41430

Publication Number	Title	Priority Date
CN-110776475-A	Synthetic method of oxadiargyl	20191205
US-2020388879-A1	Silicon-based energy storage devices with functionalized linear sulfonate ester derivative compound containing electrolyte additives	20190605
EP-3696901-A1	Lithium secondary battery	20190212
US-2020259209-A1	Electroltye and lithium battery including the electrolyte	20190212
EP-3691017-A2	Lithium secondary battery	20190201

PMID	Publication Date	Title	Journal
22091080	20110801	1,6-Bis(prop-2-yn-1-yl-oxy)naphthalene	Acta crystallographica. Section E, Structure reports online
21587843	20100609	2,7-Bis(prop-2-yn-1-yl-oxy)naphthalene	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Sulfur Compounds

[2006276-82-8]
[3-(N,N-Dimethylsulfamoyl)phenyl]methanesulfonyl Chloride
[72799-34-9]
3-(2-Ethoxyphenyl)-2-Thioxoimidazolidin-4-One
[42729-26-0]
3-(Trifluoromethylthio)phenyl isothiocyanate
[832739-83-0]
3-[(4-Chlorophenyl)sulfonyl]-5-methoxyaniline
[862649-86-3]
3-[(4-Chlorophenyl)sulfonyl]-5-nitrophenol
[874-87-3]
4-(Methylthio)benzyl chloride

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	309
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	210.03506535
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	210.03506535
Rotatable Bond Count:	3
Topological Polar Surface Area:	51.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7