3-(5-Formyl-2-thienyl)benzonitrile - CAS 886508-88-9

Catalog:	BB039122
Product Name:	3-(5-Formyl-2-thienyl)benzonitrile
CAS:	886508-88-9
Synonyms:	3-(5-formyl-2-thiophenyl)benzonitrile; 3-(5-formylthiophen-2-yl)benzonitrile

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Computed Properties

IUPAC Name:	3-(5-formylthiophen-2-yl)benzonitrile
Description:	3-(5-Formyl-2-thienyl)benzonitrile (CAS# 886508-88-9) is a useful research chemical.
Molecular Weight:	213.26
Molecular Formula:	C12H7NOS
Canonical SMILES:	C1=CC(=CC(=C1)C2=CC=C(S2)C=O)C#N
InChI:	InChI=1S/C12H7NOS/c13-7-9-2-1-3-10(6-9)12-5-4-11(8-14)15-12/h1-6,8H
InChI Key:	WRLZFQODXIIEJG-UHFFFAOYSA-N
LogP:	3.09928

Publication Number	Title	Priority Date
AU-2010336027-A1	Compounds, preparations and uses thereof	20091223
EP-2515903-A1	Compounds, preparations and uses thereof	20091223
US-2013065897-A1	Compounds, preparation and uses thereof	20091223
WO-2011075784-A1	Compounds, preparations and uses thereof	20091223

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Complexity:	283
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	213.02483502
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	213.02483502
Rotatable Bond Count:	2
Topological Polar Surface Area:	69.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8