3-Thiophenecarboxaldehyde - CAS 498-62-4

Catalog:	BB026848
Product Name:	3-Thiophenecarboxaldehyde
CAS:	498-62-4
Synonyms:	thiophene-3-carbaldehyde

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Computed Properties

IUPAC Name:	thiophene-3-carbaldehyde
Description:	3-Thiophenecarboxaldehyde (CAS# 498-62-4) is used in biological studies to determine the volatile compounds formed from the interaction between organoselenium and sulfur compounds.
Molecular Weight:	112.15
Molecular Formula:	C5H4OS
Canonical SMILES:	C1=CSC=C1C=O
InChI:	InChI=1S/C5H4OS/c6-3-5-1-2-7-4-5/h1-4H
InChI Key:	RBIGKSZIQCTIJF-UHFFFAOYSA-N
Boiling Point:	194-196 °C
Melting Point:	-30 °C
Purity:	> 98.0 % (GC)
Density:	1.28 g/cm³
Appearance:	Clear yellow to light brown liquid
Storage:	2-8 °C
MDL:	MFCD00005466
LogP:	1.56060

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US-9206196-B1	Derivatives of benzoxazino quinoline, benzoxazino isoquinoline and processes for their preparation	20140711
US-2016009744-A1	Heteroaryl compounds useful as inhibitors of sumo activating enzyme	20140701
US-2015357086-A1	Curable composition for electrical machine, and associated method	20140606
WO-2015187928-A1	Curable composition for an electrical machine, and associated method	20140606

PMID	Publication Date	Title	Journal
22259466	20120101	3-[(2-Formyl-thio-phen-3-yl)(hy-droxy)meth-yl]thio-phene-2-carbaldehyde	Acta crystallographica. Section E, Structure reports online
22058969	20110901	(1E,4E)-1,5-Bis(thio-phen-3-yl)penta-1,4-dien-3-one	Acta crystallographica. Section E, Structure reports online
21837183	20110701	3-Hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(thiophen-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one	Acta crystallographica. Section E, Structure reports online
21517057	20110603	Tetrabutylammonium fluoride (TBAF)-catalyzed addition of substituted trialkylsilylalkynes to aldehydes, ketones, and trifluoromethyl ketones	The Journal of organic chemistry
21754365	20110501	4-Hy-droxy-3-[(4-hy-droxy-2-oxo-2H-3-chromen-yl)(3-thien-yl)meth-yl]-2H-chromen-2-one	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (88.89%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (15.56%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (15.56%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (15.56%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	72.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	111.99828592
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	111.99828592
Rotatable Bond Count:	1
Topological Polar Surface Area:	45.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1