(3,5-Dimethyl-4-isoxazolyl)methanol - CAS 19788-36-4

Catalog:	BB015295
Product Name:	(3,5-Dimethyl-4-isoxazolyl)methanol
CAS:	19788-36-4
Synonyms:	(3,5-dimethyl-4-isoxazolyl)methanol; (3,5-dimethyl-1,2-oxazol-4-yl)methanol

Technical Data

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Computed Properties

IUPAC Name:	(3,5-dimethyl-1,2-oxazol-4-yl)methanol
Description:	(3,5-Dimethyl-4-isoxazolyl)methanol (CAS# 19788-36-4 ) is a useful research chemical.
Molecular Weight:	127.14
Molecular Formula:	C6H9NO2
Canonical SMILES:	CC1=C(C(=NO1)C)CO
InChI:	InChI=1S/C6H9NO2/c1-4-6(3-8)5(2)9-7-4/h8H,3H2,1-2H3
InChI Key:	JISPGFYJPXGNBY-UHFFFAOYSA-N
Boiling Point:	96-97 °C
Density:	1.137 g/cm³
Appearance:	Off white solid
MDL:	MFCD00464226
LogP:	0.78370

Publication Number	Title	Priority Date
CN-112174889-A	Substituted benzoyl compounds and application thereof in agriculture	20190703
WO-2018148745-A1	Compounds and their methods of use	20170213
US-2020247793-A1	Compounds and their methods of use	20170213
EP-3532466-A1	Modulators of hedgehog (hh) signalling pathway	20161026
US-2020055847-A1	Modulators of hedgehog (hh) signalling pathway	20161026

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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:	97.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	127.063328530
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	127.063328530
Rotatable Bond Count:	1
Topological Polar Surface Area:	46.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3