4-(4-Formylphenoxy)benzonitrile - CAS 90178-71-5

Catalog:	BB039780
Product Name:	4-(4-Formylphenoxy)benzonitrile
CAS:	90178-71-5
Synonyms:	4-(4-formylphenoxy)benzonitrile

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Computed Properties

IUPAC Name:	4-(4-formylphenoxy)benzonitrile
Description:	4-(4-Formylphenoxy)benzonitrile (CAS# 90178-71-5) is a useful research chemical.
Molecular Weight:	223.23
Molecular Formula:	C14H9NO2
Canonical SMILES:	C1=CC(=CC=C1C=O)OC2=CC=C(C=C2)C#N
InChI:	InChI=1S/C14H9NO2/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-8,10H
InChI Key:	PYODQZCRZBCXPW-UHFFFAOYSA-N
Boiling Point:	391.5 °C at 760 mmHg
Density:	1.24 g/cm³
Appearance:	White to yellow powder or ccrystals
MDL:	MFCD08276813
LogP:	3.16308

Publication Number	Title	Priority Date
KR-102114389-B1	Novel sodium channel inhibitor compound, preparation method thereof, and pharmaceutical composition for prevention or treatment of sodium channel related diseases containing the same as an active ingredient	20180502
KR-20190126525-A	Novel sodium channel inhibitor compound, preparation method thereof, and pharmaceutical composition for prevention or treatment of sodium channel related diseases containing the same as an active ingredient	20180502
AU-2018290511-A1	Dihydropyrimidine compounds and uses thereof in medicine	20170626
EP-3658554-A1	Dihydropyrimidine compounds and uses thereof in medicine	20170626
KR-20200032098-A	Dihydropyrimidine compounds and their use in pharmaceuticals	20170626

PMID	Publication Date	Title	Journal
22220109	20111101	4-[4-(1H-Tetra-zol-5-yl)phen-oxy]benzaldehyde	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement:	P261, P264, P272, P280, P302+P352, P305+P351+P338, P321, P333+P313, P337+P313, P363, and P501
Signal Word:	Warning

Complexity:	291
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	223.063328530
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	223.063328530
Rotatable Bond Count:	3
Topological Polar Surface Area:	50.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6