2-ethynylthiophene - CAS 4298-52-6

Catalog:	BB025298
Product Name:	2-ethynylthiophene
CAS:	4298-52-6
Synonyms:	2-ethynylthiophene

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Computed Properties

IUPAC Name:	2-ethynylthiophene
Description:	2-ethynylthiophene (CAS# 4298-52-6) is used in preparation of triazole derivative as Hsp90 inhibitors and anti-cancer metastasis drugs.
Molecular Weight:	108.16
Molecular Formula:	C6H4S
Canonical SMILES:	C#CC1=CC=CS1
InChI:	InChI=1S/C6H4S/c1-2-6-4-3-5-7-6/h1,3-5H
InChI Key:	LWISLHRIEATKTM-UHFFFAOYSA-N
Boiling Point:	150 °C at 760 mmHg
Density:	1.080 g/cm³
MDL:	MFCD03425129
LogP:	1.72940

Publication Number	Title	Priority Date
CN-113248455-A	3, 5-disubstituted isoxazole derivatives and synthesis method thereof	20210525
CN-113087742-A	Phosphine chiral center containing compound, organic transition metal complex and preparation method thereof	20210406
CN-113121510-A	Naphthofuran o-quinone compound, preparation method and application thereof, antitumor pharmaceutical composition and antibacterial pharmaceutical composition	20210326
CN-113004313-A	Double-thiophene-double-coumarin-based BODIPY near-infrared fluorescent dye and preparation method thereof	20210308
CN-112851671-A	4-substituted pyrido [2,3-d ] pyrimidine-7-ketone compound and preparation method and application thereof	20210208

PMID	Publication Date	Title	Journal
21523138	20110122	2-(2,2-Dibromo-ethen-yl)thio-phene	Acta crystallographica. Section E, Structure reports online
19325756	20080301	Synthesis and characterization of polyacetylene with side-chain thiophene functionality	International journal of molecular sciences
16429474	20060320	Synthesis, crystal structures, linear and nonlinear optical properties, and theoretical studies of (p-R-phenyl)-, (p-R-phenylethynyl)-, and (E)-[2-(p-R-phenyl)ethenyl]dimesitylboranes and related compounds	Chemistry (Weinheim an der Bergstrasse, Germany)

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
Signal Word:	Warning

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:	1.9