1-(4-Chlorophenyl)-1,2-propanedione 2-oxime - CAS 56472-72-1

Catalog:	BB055496
Product Name:	1-(4-Chlorophenyl)-1,2-propanedione 2-oxime
CAS:	56472-72-1
Synonyms:	1-(4-Chlorophenyl)-2-(N-hydroxyimino)propan-1-one

Technical Data

IUPAC Name:	(2E)-1-(4-chlorophenyl)-2-hydroxyiminopropan-1-one
Description:	1-(4-Chlorophenyl)-1,2-propanedione 2-oxime is an intermediate in the synthesis of rel-(4R,5R)-5-(4-Chlorophenyl)-4-methyl-2-thiazolidinone (C546950), a useful building block and has been used in the synthesis of hexythiazox (H298500).
Molecular Weight:	197.62
Molecular Formula:	C9H8ClNO2
Canonical SMILES:	CC(=NO)C(=O)C1=CC=C(C=C1)Cl
InChI:	InChI=1S/C9H8ClNO2/c1-6(11-13)9(12)7-2-4-8(10)5-3-7/h2-5,13H,1H3/b11-6+
InChI Key:	OGDUXQIKSLKHFR-IZZDOVSWSA-N
Solubility:	Dichloromethane
Appearance:	white solid
References:	Lou, J.; et al. Nongyao, 47, 328 (2008)..

Complexity:	220
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	197.0243562
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	197.0243562
Rotatable Bond Count:	2
Topological Polar Surface Area:	49.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7