3-Thiopheneacetonitrile - CAS 13781-53-8

Catalog:	BB008649
Product Name:	3-Thiopheneacetonitrile
CAS:	13781-53-8
Synonyms:	2-thiophen-3-ylacetonitrile

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Computed Properties

IUPAC Name:	2-thiophen-3-ylacetonitrile
Description:	3-Thiopheneacetonitrile (CAS# 13781-53-8) is a useful research chemical.
Molecular Weight:	123.18
Molecular Formula:	C6H5NS
Canonical SMILES:	C1=CSC=C1CC#N
InChI:	InChI=1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2
InChI Key:	GWZCLMWEJWPFFA-UHFFFAOYSA-N
Boiling Point:	240-242 °C
Density:	1.08 g/cm³
Appearance:	Clear yellow to brown liquid
Storage:	Keep in dark place, Sealed in dry, Room Temperature
MDL:	MFCD00005471
LogP:	1.81418

Publication Number	Title	Priority Date
US-2020388881-A1	Silicon-based energy storage devices with functional thiophene compounds or derivatives of thiophene containing electrolyte additives	20190605
WO-2020191151-A1	Sumo inhibitor compounds and uses thereof	20190319
CN-109575463-A	A kind of preparation method of mobile phone screen protector	20181210
WO-2020048828-A1	5-heteroaryl-3,9-diazaspiro[5.5]undecane compounds	20180903
KR-102095837-B1	Novel Method for Preparing Carbazole Derivatives, Novel Carbazole Derivatives Made thereby, Composition Comprising the Same, and Material for Organic Light Emitting Diode Comprising the Same	20180628

PMID	Publication Date	Title	Journal
15962942	20050601	Prediction of genotoxicity of chemical compounds by statistical learning methods	Chemical research in toxicology
15695916	20050201	(Z)-3-(1H-Indol-3-yl)-2-(3-thienyl)acrylonitrile and (Z)-3-[1-(4-tert-butylbenzyl)-1H-indol-3-yl]-2-(3-thienyl)acrylonitrile	Acta crystallographica. Section C, Crystal structure communications
15004388	20040301	(Z)-3-(1-Methyl-1H-indol-3-yl)-2-(thiophen-3-yl)acrylonitrile	Acta crystallographica. Section C, Crystal structure communications

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GHS Hazard Statement:	H302 (95.56%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	113
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	123.01427034
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	123.01427034
Rotatable Bond Count:	1
Topological Polar Surface Area:	52 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3