2-(5-Isoxazolyl)-4-methylphenol - CAS 164171-56-6

Catalog:	BB012079
Product Name:	2-(5-Isoxazolyl)-4-methylphenol
CAS:	164171-56-6
Synonyms:	4-methyl-2-(1,2-oxazol-5-yl)phenol

Technical Data

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Computed Properties

IUPAC Name:	4-methyl-2-(1,2-oxazol-5-yl)phenol
Description:	2-(5-Isoxazolyl)-4-methylphenol (CAS# 164171-56-6) is a useful research chemical.
Molecular Weight:	175.18
Molecular Formula:	C10H9NO2
Canonical SMILES:	CC1=CC(=C(C=C1)O)C2=CC=NO2
InChI:	InChI=1S/C10H9NO2/c1-7-2-3-9(12)8(6-7)10-4-5-11-13-10/h2-6,12H,1H3
InChI Key:	OZKYVNKXVHASGF-UHFFFAOYSA-N
LogP:	2.35560

Publication Number	Title	Priority Date
US-2010305326-A1	Chemical Fragment Screening and Assembly Utilizing Common Chemistry for NMR Probe Introduction and Fragment Linkage	20090602
CA-2715390-A1	Imaging agents for detecting neurological dysfunction	20080214
EP-2247558-A1	Novel imaging agents for detecting neurological dysfunction	20080214
EP-2599763-A1	Novel imaging agents for detecting neurological dysfunction	20080214
US-2011046378-A1	Novel Imaging Agents for Detecting Neurological Dysfunction	20080214

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[92914-74-4]
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	174
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	175.063328530
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	175.063328530
Rotatable Bond Count:	1
Topological Polar Surface Area:	46.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2