3-Ethynylthiophene - CAS 67237-53-0

Catalog:	BB033226
Product Name:	3-Ethynylthiophene
CAS:	67237-53-0
Synonyms:	3-ethynylthiophene

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Computed Properties

IUPAC Name:	3-ethynylthiophene
Description:	3-Ethynylthiophene (CAS# 67237-53-0) is used in preparation of benzothiazonines by rhodium-catalyzed denitrogenative annulation reactions of sulfonylaryltriazoles with thiochromones.
Molecular Weight:	108.16
Molecular Formula:	C6H4S
Canonical SMILES:	C#CC1=CSC=C1
InChI:	InChI=1S/C6H4S/c1-2-6-3-4-7-5-6/h1,3-5H
InChI Key:	MJHLPKWONJUCFK-UHFFFAOYSA-N
Boiling Point:	152-153 °C
Purity:	95 %
Density:	1.098 g/cm³
MDL:	MFCD04039973
LogP:	1.72940

Publication Number	Title	Priority Date
CN-113501835-A	Aluminium chloride catalyzed end group alkyne dehydroboronization method	20210712
CN-113354511-A	Synthesis method of gem-1, 3-eneyne compound	20210609
CN-113292561-A	Compound with dipyrrolopyridine structure, preparation method and medical application	20210522
CN-113149827-A	Method for synthesizing alkynoic acid by using terminal alkyne and carbon dioxide	20210419
CN-113121510-A	Naphthofuran o-quinone compound, preparation method and application thereof, antitumor pharmaceutical composition and antibacterial pharmaceutical composition	20210326

PMID	Publication Date	Title	Journal
21146985	20110501	Synthesis of novel antimitotic agents based on 2-amino-3-aroyl-5-(hetero)arylethynyl thiophene derivatives	Bioorganic & medicinal chemistry letters
15534714	20041121	Ethynyl pi-extended 2,5-diphenyl-1,3,4-oxadiazoles and 2-phenyl 5-(2-thienyl)-1,3,4-oxadiazoles: synthesis, X-ray crystal structures and optical properties	Organic & biomolecular chemistry

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	98
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	108.00337130
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	108.00337130
Rotatable Bond Count:	1
Topological Polar Surface Area:	28.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8