2,2',3,3',4,4'-Hexachlorodiphenyl Ether - CAS 71585-39-2

Name: 2,2',3,3',4,4'-Hexachlorodiphenyl Ether
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB064334
Product Name:	2,2',3,3',4,4'-Hexachlorodiphenyl Ether
CAS:	71585-39-2
Synonyms:	1,2,3-Trichloro-4-(2,3,4-trichlorophenoxy)benzene;2,3,4,2',3',4'-Hexachlorodiphenyl Ether;PCDE 128

Technical Data

IUPAC Name:	1,2,3-trichloro-4-(2,3,4-trichlorophenoxy)benzene
Description:	2,2',3,3',4,4'-Hexachlorodiphenyl Ether is an intermediate in the synthesis of 2,3,4,6,7,8-Hexachlorodibenzofuran (H265105), a toxic polychlorinated dibenzofurans (PCDD/F), detected in domestic meat and poultry. It can be used as purified standards for analytical, toxic, and biological studies of these environmental contaminants.
Molecular Weight:	376.86
Molecular Formula:	C12H4Cl6O
Canonical SMILES:	C1=CC(=C(C(=C1OC2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)Cl
InChI:	InChI=1S/C12H4Cl6O/c13-5-1-3-7(11(17)9(5)15)19-8-4-2-6(14)10(16)12(8)18/h1-4H
InChI Key:	ATIMVMORQPKRPC-UHFFFAOYSA-N
References:	Huwe, J., et al. Food Addit. Contam., 21, 182 (2004), Llobet, J., et al. Toxicol. Lett., 178, 117 (2008); Feil, V., et al. J. Agric. Food Chem., 48, 6163 (2000); Safe, S. H., et al. J. Agric. Food Chem., 32, 68 (1984).

GHS Hazard Statement:	H315: Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P270, P280, P302+P352, P319, P321, P332+P317, P362+P364, and P501
Signal Word:	Danger

Complexity:	276
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	375.836381
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	373.839331
Rotatable Bond Count:	2
Topological Polar Surface Area:	9.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	7.2