1,2-Dibromo-3-phenoxybenzene - CAS 446254-14-4

Technical Data

IUPAC Name:	1,2-dibromo-3-phenoxybenzene
Description:	1,2-Dibromo-3-phenoxybenzene is a polybrominated diphenyl ether that functions as a flame retardant. It is also an environmental contaminant and might activate the aryl hydrocarbon (AhR) signal transduction pathway and might have adverse effect on humans and wildlife.
Molecular Weight:	328
Molecular Formula:	C12H8Br2O
Canonical SMILES:	C1=CC=C(C=C1)OC2=C(C(=CC=C2)Br)Br
InChI:	InChI=1S/C12H8Br2O/c13-10-7-4-8-11(12(10)14)15-9-5-2-1-3-6-9/h1-8H
InChI Key:	JTYRXXKXOULVAP-UHFFFAOYSA-N
References:	Li, X., et al. SAR QSAR Environ. Res., 24, 75 (2013); Papa, E., et al. Chem. Res. Toxicol., 23, 946 (2010).

Complexity:	192
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	327.89214
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	325.89419
Rotatable Bond Count:	2
Topological Polar Surface Area:	9.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.8