1-(5-Chloro-2-methoxyphenyl)-2,2,2-trifluoroethanone

Catalog:	BB070052
Product Name:	1-(5-Chloro-2-methoxyphenyl)-2,2,2-trifluoroethanone
Synonyms:	5'-CHLORO-2'-METHOXY-2,2,2-TRIFLUOROACETOPHENONE; 1-(5-CHLORO-2-METHOXYPHENYL)-2,2,2-TRIFLUOROETHANONE; 1-(5-CHLORO-2-METHOXY-PHENYL)-2,2,2-TRIFLUORO-ETHANONE; 1-(5-CHLORO-2-METHOXYPHENYL)-2,2,2-TRIFLUOROETHAN-1-ONE

Technical Data

IUPAC Name:	1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethanone
Description:	1-(5-Chloro-2-methoxyphenyl)-2,2,2-trifluoroethanone is used as a reagent in the synthesis of 1,2,3-benzoxathiazine-based oxaziridine derivatives as potent oxygen-atom transfer agents for catalytic carbon-hydrogen hydroxylation and alkene epoxidation.
Molecular Weight:	238.59
Molecular Formula:	C9H6ClF3O2
Canonical SMILES:	COC1=C(C=C(C=C1)Cl)C(=O)C(F)(F)F
InChI:	InChI=1S/C9H6ClF3O2/c1-15-7-3-2-5(10)4-6(7)8(14)9(11,12)13/h2-4H,1H3
InChI Key:	DXOBROLESRNYMS-UHFFFAOYSA-N
Solubility:	DCM, Ethyl Acetate, Methanol
Appearance:	Yellow Oil
References:	Brodsky, B.H., et al. J. Am. Chem. Soc., 127, 15391 (2005).

Complexity:	242
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	238.0008416
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	238.0008416
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3