5-Hydroxy-3-(4-nitrophenyl)isoxazole - CAS 53949-10-3

Catalog:	BB028412
Product Name:	5-Hydroxy-3-(4-nitrophenyl)isoxazole
CAS:	53949-10-3
Synonyms:	3-(4-nitrophenyl)-2H-isoxazol-5-one; 3-(4-nitrophenyl)-2H-1,2-oxazol-5-one

Technical Data

Patents

Computed Properties

IUPAC Name:	3-(4-nitrophenyl)-2H-1,2-oxazol-5-one
Description:	5-Hydroxy-3-(4-nitrophenyl)isoxazole (CAS# 53949-10-3 ) is a useful research chemical.
Molecular Weight:	206.15
Molecular Formula:	C9H6N2O4
Canonical SMILES:	C1=CC(=CC=C1C2=CC(=O)ON2)[N+](=O)[O-]
InChI:	InChI=1S/C9H6N2O4/c12-9-5-8(10-15-9)6-1-3-7(4-2-6)11(13)14/h1-5,10H
InChI Key:	RPHPBUPJAHBWNY-UHFFFAOYSA-N
LogP:	2.47860

Publication Number	Title	Priority Date
DK-1717231-T3	Substituted azol compounds and manufacturing and using thereof	20040220
EP-1717231-A1	Substituted azole compounds and thereof preparation and application	20040220
EP-1717231-B1	Substituted azole compounds and thereof preparation and application	20040220
JP-2007523097-A	Substituted azole compounds and their production and use	20040220
JP-4682315-B2	Substituted azole compounds and their production and use	20040220

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Complexity:	313
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	206.03275668
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	206.03275668
Rotatable Bond Count:	1
Topological Polar Surface Area:	84.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8