2,4,5-Trichlorobenzoyl Chloride - CAS 42221-49-8

Catalog:	BB057324
Product Name:	2,4,5-Trichlorobenzoyl Chloride
CAS:	42221-49-8
Synonyms:	2,4,5-trichlorobenzoyl Chloride; 2,4,5-Trichlorobenzoic acid chloride

Technical Data

IUPAC Name:	2,4,5-trichlorobenzoyl chloride
Description:	2,4,5-Trichlorobenzoyl Chloride is used in the preparation of quinazolines which acts as a MCH receptor antagonists, useful in treatment of improving memory function, sleeping and arousal, anxiety, depression, mood disorders, seizure and more;Also, it is an intermediate used in the synthesis of 6-Chloro-6-defluoro Ciprofloxacin (C368035), which is an impurity of Ciprofloxacin (C482500), which is a fluorinated quinolone antibacterial.
Molecular Weight:	243.9
Molecular Formula:	C7H2Cl4O
Canonical SMILES:	C1=C(C(=CC(=C1Cl)Cl)Cl)C(=O)Cl
InChI:	InChI=1S/C7H2Cl4O/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H
InChI Key:	BONFTDXNVIOQBZ-UHFFFAOYSA-N
References:	Sekiguchi, Y., et al. PCT Int. Appl. (2004), WO 2004087680 A1 20041014; Hoffken, G., et al. Antimicrob. Ag. Chemother., 27, 375 (1985), Scully, B.E., et al. Lancet, 1, 819 (1986).

Complexity:	184
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	243.883025
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	241.885975
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.3