2-Bromo-3,7,8-trichlorodibenzo-p-dioxin - CAS 109333-33-7

Catalog:	BB062136
Product Name:	2-Bromo-3,7,8-trichlorodibenzo-p-dioxin
CAS:	109333-33-7
Synonyms:	2-Bromo-3,7,8-trichlorodibenzo[b,e][1,4]dioxin; 2-Bromo-3,7,8-trichlorodibenzo(p)dioxin; 2-Bromo-3,7,8-trichlorodibenzodioxin; 8-Bromo-2,3,7-trichlorodibenzodioxin

Technical Data

IUPAC Name:	2-bromo-3,7,8-trichlorodibenzo-p-dioxin
Description:	2-Bromo-3,7,8-trichlorodibenzo-p-dioxin is a standard for environmental testing and research. Determination of relative potency estimates for PAHs, PBDD/Fs and PXDDs via CALUX assay. Brominated flame retardant.
Molecular Weight:	366.42
Molecular Formula:	C12H4BrCl3O2
Canonical SMILES:	C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Br
InChI:	InChI=1S/C12H4BrCl3O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H
InChI Key:	MEDUBLZGNFZMKG-UHFFFAOYSA-N
References:	Cappuyns, V.; et al. Organohalogen Compounds, 68, 181 (2006).

Complexity:	320
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	363.84603
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	363.84603
Rotatable Bond Count:	0
Topological Polar Surface Area:	18.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	6.5