PBDE 197

CAT: 0926-SEA96421-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-SEA96421-02Size:50 mg

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CAS Number

117964-21-3

Smiles

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

Molecular Formula

C12H2Br8O

Molecular Weight

801.4 g/mol

Controlled

Chemical Information

2,2',3,3',4,4',6,6'-Octabromodiphenyl ether

a component of DE-79, a technical octabromo diphenyl ether mixture

CAS Number	117964-21-3
PubChem CID	11967214
IUPAC Name	1,2,3,5-tetrabromo-4-(2,3,4,6-tetrabromophenoxy)benzene
Molecular Formula	C12H2Br8O
Molecular Weight	801.4
XLogP	9
Topological Polar Surface Area	9.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	21
Formal Charge	0
Complexity	326

SMILES

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

InChI

InChI=1S/C12H2Br8O/c13-3-1-5(15)11(9(19)7(3)17)21-12-6(16)2-4(14)8(18)10(12)20/h1-2H

InChIKey

AAFUUKPTSPVXJH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 117964-21-3

CID: 11967214

Formula: C12H2Br8O

MW: 801.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	801.4
XLogP3	9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	801.34907
Monoisotopic Mass	793.35727
Topological Polar Surface Area	9.2 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	326
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