PBDE 155

CAT: 0926-KBA85494-04Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-KBA85494-04Size:50 mg

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CAS Number

35854-94-5

Smiles

C1=C (C=C (C (=C1Br) OC2=C (C=C (C=C2Br) Br) Br) Br) Br

Molecular Formula

C12H4Br6O

Molecular Weight

643.6 g/mol

Controlled

Chemical Information

Hexabromodiphenyl oxide

Hexabromodiphenyl ethers are organobromine compounds, as well as polybrominated diphenyl ethers containing four bromine atoms. Polybrominated diphenyl ethers (PBDEs) are flame-retardant man-made chemicals found in plastics used in a variety of consumer products to make them difficult to burn. PBDEs exist as mixtures of similar chemicals called congeners. Because they are mixed into plastics and foams rather than bound to them, PBDEs can leave the products that contain them and enter the environment. (L628)

CAS Number	35854-94-5
PubChem CID	11028658
IUPAC Name	1,3,5-tribromo-2-(2,4,6-tribromophenoxy)benzene
Molecular Formula	C12H4Br6O
Molecular Weight	643.6
XLogP	7.6
Topological Polar Surface Area	9.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	19
Formal Charge	0
Complexity	252

SMILES

C1=C(C=C(C(=C1Br)OC2=C(C=C(C=C2Br)Br)Br)Br)Br

InChI

InChI=1S/C12H4Br6O/c13-5-1-7(15)11(8(16)2-5)19-12-9(17)3-6(14)4-10(12)18/h1-4H

InChIKey

HRSCBOSGEKXXSI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 35854-94-5

CID: 11028658

Formula: C12H4Br6O

MW: 643.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	643.6
XLogP3	7.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	643.53009
Monoisotopic Mass	637.53624
Topological Polar Surface Area	9.2 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	252
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

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462076-01	PBDE 15
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PBDE 155

Chemical Information

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