Ethyl (3-chlorobenzoyl)acetate - CAS 33167-21-4

Name: Ethyl (3-chlorobenzoyl)acetate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB021587
Product Name:	Ethyl (3-chlorobenzoyl)acetate
CAS:	33167-21-4
Synonyms:	ethyl 3-(3-chlorophenyl)-3-oxopropanoate

Technical Data

IUPAC Name:	ethyl 3-(3-chlorophenyl)-3-oxopropanoate
Description:	Ethyl (3-Chlorobenzoyl)acetate acts as a reagent in the preparation, structure-activity relations of potent and selective pyrazolopyrimidine Janus kinase 2 inhibitors, preparation of coumarin- and pyrimidine-based SIRT1/2 inhibitors as antitumor agents, preparation and structure-activity relations of phenylnaphthyridinones and phenypyridopyrimidinones as antitumor agents inhibiting tubulin polymerization.
Molecular Weight:	226.66
Molecular Formula:	C11H11ClO3
Canonical SMILES:	CCOC(=O)CC(=O)C1=CC(=CC=C1)Cl
InChI:	InChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3
InChI Key:	WWFYJJHEBDWEJF-UHFFFAOYSA-N
Boiling Point:	257-258 °C
Density:	1.213 g/cm³
MDL:	MFCD03424810
LogP:	2.47590

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
EP-3551183-A1	Inhibitors of mechanotransduction to treat pain and modulate touch perception	20161207
US-2019382386-A1	Inhibitors of mechanotransduction to treat pain and modulate touch perception	20161207
WO-2018104479-A1	Inhibitors of mechanotransduction to treat pain and modulate touch perception	20161207
AU-2016232330-A1	KV1.3 inhibitors and their medical application	20150313
AU-2016232330-B2	KV1.3 inhibitors and their medical application	20150313

Complexity:	240
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	226.0396719
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	226.0396719
Rotatable Bond Count:	5
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5