7-Bromo-2,3-dichlorodibenzo-p-dioxin - CAS 97741-74-7

Catalog:	BB062135
Product Name:	7-Bromo-2,3-dichlorodibenzo-p-dioxin
CAS:	97741-74-7
Synonyms:	7-Bromo-2,3-dichlorodibenzo[b,e][1,4]dioxin

Technical Data

Computed Properties

IUPAC Name:	7-bromo-2,3-dichlorodibenzo-p-dioxin
Description:	7-Bromo-2,3-dichlorodibenzo-p-dioxin is a standard for environmental testing and research. Analysis of bromo/chloro dioxins by gas chromatography/tandem mass spectrometry in environmental and soil samples.
Molecular Weight:	331.98
Molecular Formula:	C12H5BrCl2O2
Canonical SMILES:	C1=CC2=C(C=C1Br)OC3=CC(=C(C=C3O2)Cl)Cl
InChI:	InChI=1S/C12H5BrCl2O2/c13-6-1-2-9-10(3-6)17-12-5-8(15)7(14)4-11(12)16-9/h1-5H
InChI Key:	ROEOJLBNCCSIEG-UHFFFAOYSA-N
References:	Myers, A. L., et al. Organohalogen Compounds, 72, 1330 (2010).

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Complexity:	292
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	329.885
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	329.885
Rotatable Bond Count:	0
Topological Polar Surface Area:	18.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.9