Ethynyl p-tolyl sulfone - CAS 13894-21-8

Catalog:	BB008875
Product Name:	Ethynyl p-tolyl sulfone
CAS:	13894-21-8
Synonyms:	1-ethynylsulfonyl-4-methylbenzene

Technical Data

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Computed Properties

IUPAC Name:	1-ethynylsulfonyl-4-methylbenzene
Description:	Ethynyl p-tolyl sulfone (CAS# 13894-21-8) is a useful research chemical.
Molecular Weight:	180.22
Molecular Formula:	C9H8O2S
Canonical SMILES:	CC1=CC=C(C=C1)S(=O)(=O)C#C
InChI:	InChI=1S/C9H8O2S/c1-3-12(10,11)9-6-4-8(2)5-7-9/h1,4-7H,2H3
InChI Key:	FTHKWIMQNXVEHW-UHFFFAOYSA-N
Boiling Point:	297.9 ℃ at 760 mmHg
Purity:	> 98.0 % (GC)
Density:	1.219 g/cm³
Appearance:	White to slightly pale yellow crystal
MDL:	MFCD00191647
LogP:	2.44020

Publication Number	Title	Priority Date
CN-112321477-A	3, 5-dimethyl-4-sulfuryl-1H-pyrrole compound, preparation method and application	20201130
CN-109438309-A	A kind of Z-2- selenium cyanic acid ester group alkenyl aryl sulphones and its synthetic method	20181214
AU-2018332145-A1	Beta-hydroxy heterocyclic amines and their use in the treatment of hyperglycaemia	20170913
CA-3075705-A1	Beta-hydroxy heterocyclic amines and their use in the treatment of hyperglycaemia	20170913
CN-111164072-A	Î² -hydroxy heterocyclic amines and their use in the treatment of hyperglycaemia	20170913

PMID	Publication Date	Title	Journal
22072332	20120114	Asymmetric α-2-tosylethenylation of N,N-dialkyl-L-amino acid esters via the formation of non-racemic ammonium enolates	Organic & biomolecular chemistry
19485413	20090702	Catalytic generation of cesium acetylide by CsF: synthesis of 1,3-benzothiazines from cyclic sulfenamides	Organic letters
21201661	20080806	1-[(4,5-Dimethyl-cyclo-hexa-1,4-dien-1-yl)sulfon-yl]-4-methyl-benzene	Acta crystallographica. Section E, Structure reports online
17300931	20070401	Design and synthesis of beta-methoxyacrylate analogues via click chemistry and biological evaluations	Bioorganic & medicinal chemistry letters
17268665	20061001	Ring-expansion of tertiary cyclic alpha-vinylamines by tandem conjugate addition to (p-toluenesulfonyl)ethyne and formal 3-aza-Cope rearrangement	Chemical communications (Cambridge, England)

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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:	280
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.02450067
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	180.02450067
Rotatable Bond Count:	1
Topological Polar Surface Area:	42.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6