Ethyl 3-Oxo-4-(2,4,5-trifluorophenyl)butanoate - CAS 1151240-88-8

Catalog:	BB065571
Product Name:	Ethyl 3-Oxo-4-(2,4,5-trifluorophenyl)butanoate
CAS:	1151240-88-8
Synonyms:	Ethyl Ester 2,4,5-Trifluoro-β-oxo-benzenebutanoic Acid

Technical Data

IUPAC Name:	ethyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate
Description:	Ethyl 3-Oxo-4-(2,4,5-trifluorophenyl)butanoate is used in the preparation of racemic beta-amino esters for use as substrates in the preparation of enantiomeric beta-amino acids.
Molecular Weight:	260.21
Molecular Formula:	C12H11F3O3
Canonical SMILES:	CCOC(=O)CC(=O)CC1=CC(=C(C=C1F)F)F
InChI:	InChI=1S/C12H11F3O3/c1-2-18-12(17)5-8(16)3-7-4-10(14)11(15)6-9(7)13/h4,6H,2-3,5H2,1H3
InChI Key:	WJPYOCIWVYDFDT-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), Ethyl Acetate (Slightly)
Appearance:	Light Beige Low-Melting Solid
Storage:	4°C, Inert atmosphere
References:	Tasnadi, G., et al. Org. Biomol. Chem., 8, 793 (2010).

Complexity:	309
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	260.06602869
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	260.06602869
Rotatable Bond Count:	6
Topological Polar Surface Area:	43.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2