3-Chloro-4-methoxybenzoyl Chloride - CAS 36590-49-5

Catalog:	BB062360
Product Name:	3-Chloro-4-methoxybenzoyl Chloride
CAS:	36590-49-5
Synonyms:	3-Chloro-4-methoxybenzoic Acid Chloride; 3-Chloro-4-methoxybenzoyl Chloride

Technical Data

IUPAC Name:	3-chloro-4-methoxybenzoyl chloride
Description:	3-Chloro-4-methoxybenzoyl Chloride is used in the synthesis of diphenolic azoles as potent estrogen β-receptor ligands, useful in the treatment of certain inflammatory conditions or illnesses. Also is used in the synthesis of N-acetyltransferase inhibitors that act as anti-tubercular agents.
Molecular Weight:	205.04
Molecular Formula:	C8H6Cl;2O2
Canonical SMILES:	COC1=C(C=C(C=C1)C(=O)Cl)Cl
InChI:	InChI=1S/C8H6Cl2O2/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3
InChI Key:	GAPGQBDURBPRLG-UHFFFAOYSA-N
References:	Malamas, M. et al. J. Med. Chem., 47, 5021 (2004); Westwood, I. et al. Prot. Cell., 1, 82 (2010).

Complexity:	172
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	203.9744848
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	203.9744848
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2