2-Bromo-1,3,7,8-tetrachlorodibenzo-p-dioxin - CAS 131167-13-0

Catalog:	BB071218
Product Name:	2-Bromo-1,3,7,8-tetrachlorodibenzo-p-dioxin
CAS:	131167-13-0
Synonyms:	2-Bromo-1,3,7,8-tetrachlorodibenzo[b,e][1,4]dioxin; 2-Bromo-1,3,7,8-tetrachlorodibenzodioxin

Technical Data

IUPAC Name:	2-bromo-1,3,7,8-tetrachlorodibenzo-p-dioxin
Description:	2-Bromo-1,3,7,8-tetrachlorodibenzo-p-dioxin is a standard for testing and research. Substance for the analysis of bromo/chloro dioxins by gas chromatography tandem mass spectrometry in environmental and soil samples.
Molecular Weight:	400.87
Molecular Formula:	C12H3BrCl4O2
Canonical SMILES:	C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Br)Cl
InChI:	InChI=1S/C12H3BrCl4O2/c13-10-6(16)3-9-12(11(10)17)19-8-2-5(15)4(14)1-7(8)18-9/h1-3H
InChI Key:	RMJLHLVWECBHAN-UHFFFAOYSA-N
References:	Myers, A. L., et al. Organohalogen Compounds, 72, 1330 (2010).

Complexity:	348
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	399.8041
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	397.80705
Rotatable Bond Count:	0
Topological Polar Surface Area:	18.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	6.7