1,3,7-Trichlorodibenzo-p-dioxin - CAS 67028-17-5

Catalog:	BB057414
Product Name:	1,3,7-Trichlorodibenzo-p-dioxin
CAS:	67028-17-5
Synonyms:	1,3,7-Trichlorodibenzo[b,e][1,4]dioxin; 1,3,7-Trichlorodibenzo-p-dioxin; 1,3,7-Trichlorodibenzodioxin; 2,6,8-Trichlorodibenzo-p-dioxin; PCDD 20

Technical Data

IUPAC Name:	1,3,7-trichlorodibenzo-p-dioxin
Description:	1,3,7-Trichlorodibenzo-p-dioxin is a useful research chemical compound used in the synthetic preparation of polychlorinated dibenzo-p-dioxins and dibenzofurans by condensation of chlorophenols in gas phase reactions.
Molecular Weight:	287.53
Molecular Formula:	C12H5Cl3O2
Canonical SMILES:	C1=CC2=C(C=C1Cl)OC3=C(O2)C(=CC(=C3)Cl)Cl
InChI:	InChI=1S/C12H5Cl3O2/c13-6-1-2-9-10(4-6)16-11-5-7(14)3-8(15)12(11)17-9/h1-5H
InChI Key:	RPKWIXFZKMDPMH-UHFFFAOYSA-N
References:	Weber, R., and Hagenmaier, H. Chemosphere, 38, 3, 529-49, (1998).

Complexity:	289
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	285.935512
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	285.935512
Rotatable Bond Count:	0
Topological Polar Surface Area:	18.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.7