3-Hydroxy-5-ethylisoxazole - CAS 10004-45-2

Catalog:	BB000030
Product Name:	3-Hydroxy-5-ethylisoxazole
CAS:	10004-45-2
Synonyms:	5-ethyl-3-isoxazolone; 5-ethyl-1,2-oxazol-3-one

Technical Data

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Computed Properties

IUPAC Name:	5-ethyl-1,2-oxazol-3-one
Description:	3-Hydroxy-5-ethylisoxazole (CAS# 10004-45-2 ) is a useful research chemical.
Molecular Weight:	113.11
Molecular Formula:	C5H7NO2
Canonical SMILES:	CCC1=CC(=O)NO1
InChI:	InChI=1S/C5H7NO2/c1-2-4-3-5(7)6-8-4/h3H,2H2,1H3,(H,6,7)
InChI Key:	COJBJDILSDCGSL-UHFFFAOYSA-N
Storage:	Sealed in dry, 2-8 °C
LogP:	0.94260

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Related Functional Groups

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[618383-47-4]
3-(4-Methoxyphenyl)isoxazole-5-carboxylic acid
[903131-45-3]
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[861433-83-2]
5-(3,4-Dichlorophenyl)isoxazole-3-carbonyl chloride
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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:	139
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	113.047678466
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	113.047678466
Rotatable Bond Count:	1
Topological Polar Surface Area:	38.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5