5,7-Dichlorobenzoxazole-2(3H)-thione - CAS 98279-11-9

Catalog:	BB042133
Product Name:	5,7-Dichlorobenzoxazole-2(3H)-thione
CAS:	98279-11-9
Synonyms:	5,7-dichloro-3H-1,3-benzoxazole-2-thione; 5,7-dichloro-3H-1,3-benzoxazole-2-thione

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Computed Properties

IUPAC Name:	5,7-dichloro-3H-1,3-benzoxazole-2-thione
Description:	5,7-Dichlorobenzoxazole-2(3H)-thione (CAS# 98279-11-9) is a useful research chemical.
Molecular Weight:	220.08
Molecular Formula:	C7H3Cl2NOS
Canonical SMILES:	C1=C(C=C2C(=C1Cl)OC(=S)N2)Cl
InChI:	InChI=1S/C7H3Cl2NOS/c8-3-1-4(9)6-5(2-3)10-7(12)11-6/h1-2H,(H,10,12)
InChI Key:	MSZMZTZSFPXXAC-UHFFFAOYSA-N
LogP:	3.42330

Publication Number	Title	Priority Date
JP-2005007867-A	Thermal recording material	20030523
AU-1185000-A	Benzoxazole derivatives and drugs containing the same as the active ingredient	19981120
AU-753797-B2	Benzoxazole derivatives and drugs containing the same as the active ingredient	19981120
CA-2351446-A1	Benzoxazole derivatives and medicaments comprising said derivatives as active ingredient	19981120
DE-69919575-T2	BENZOXAZOLE DERIVATIVES AND MEDICAMENTS CONTAINING THESE AS ACTIVE ACTIVE SUBSTANCE	19981120

PMID	Publication Date	Title	Journal
21453994	20110701	Synthesis, in vitro antioxidant, anthelmintic and molecular docking studies of novel dichloro substituted benzoxazole-triazolo-thione derivatives	European journal of medicinal chemistry

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Complexity:	214
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	218.9312403
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	218.9312403
Rotatable Bond Count:	0
Topological Polar Surface Area:	53.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3