PBDE 60

CAT: 0926-WSA25431-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-WSA25431-01Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

446254-31-5

Smiles

C1=CC (=CC=C1OC2=C (C (=C (C=C2) Br) Br) Br) Br

Molecular Formula

C12H6Br4O

Molecular Weight

485.79 g/mol

Controlled

Chemical Information

Tetrabromodiphenyl ethers

Persistent environmental pollutants, detected in fish and human breast milk. Tetrabromodiphenyl ethers is present in land-applied sewage sludge.

CAS Number	446254-31-5
PubChem CID	38386
IUPAC Name	1,2,3-tribromo-4-(4-bromophenoxy)benzene
Molecular Formula	C12H6Br4O
Molecular Weight	485.79
XLogP	6.2
Topological Polar Surface Area	9.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	17
Formal Charge	0
Complexity	243

SMILES

C1=CC(=CC=C1OC2=C(C(=C(C=C2)Br)Br)Br)Br

InChI

InChI=1S/C12H6Br4O/c13-7-1-3-8(4-2-7)17-10-6-5-9(14)11(15)12(10)16/h1-6H

InChIKey

ARERIMFZYPFJAV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 446254-31-5

CID: 38386

Formula: C12H6Br4O

MW: 485.79

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	485.79
XLogP3	6.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	485.71112
Monoisotopic Mass	481.71522
Topological Polar Surface Area	9.2 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	243
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes