3-(4-Amino-3,5-dibromophenoxy)-2,4,6-tribromobenzenamine - CAS 958890-06-7

Catalog:	BB074766
Product Name:	3-(4-Amino-3,5-dibromophenoxy)-2,4,6-tribromobenzenamine
CAS:	958890-06-7
Synonyms:	3-(4-Amino-3,5-dibromophenoxy)-2,4,6-tribromoaniline; 3-(4-Amino-3,5-dibromophenoxy)-2,4,6-tribromobenzenamine

Technical Data

IUPAC Name:	3-(4-amino-3,5-dibromophenoxy)-2,4,6-tribromoaniline
Description:	3-(4-Amino-3,5-dibromophenoxy)-2,4,6-tribromobenzenamine is an intermediate in the synthesis of 2,2',3,3',4,4',5,6'-Octabromodiphenyl Ether (O184600), a polybrominated diphenyl ether (PBDEs), used extensively as brominated flame retardants (BFR), and is considered as ubiquitous pollutants.
Molecular Weight:	594.72
Molecular Formula:	C12H7Br5N2O
Canonical SMILES:	C1=C(C=C(C(=C1Br)N)Br)OC2=C(C=C(C(=C2Br)N)Br)Br
InChI:	InChI=1S/C12H7Br5N2O/c13-5-1-4(2-6(14)10(5)18)20-12-8(16)3-7(15)11(19)9(12)17/h1-3H,18-19H2
InChI Key:	DUGCLPHARFERQZ-UHFFFAOYSA-N
Solubility:	DCM, DMSO, Ethyl Acetate
Appearance:	Brown Solid
References:	Teclechiel, D., et al. Environ. Sci. Tech., 41, 7459 (2007).

Complexity:	325
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	593.64343
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	589.64753
Rotatable Bond Count:	2
Topological Polar Surface Area:	61.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.5