PBDE 175

CAT: 0926-WSA25522-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-WSA25522-02Size:10 mg

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CAS Number

446255-22-7

Smiles

C1=C (C=C (C (=C1OC2=C (C (=C (C=C2Br) Br) Br) Br) Br) Br) Br

Molecular Formula

C12H3Br7O

Molecular Weight

722.5 g/mol

Controlled

Chemical Information

2,2',3,3',4,5',6-Heptabromodiphenyl ether

2,2',3,3',4',5,6'-Heptabromodiphenyl ether is an aromatic ether and an organobromine compound.

CAS Number	446255-22-7
PubChem CID	46174052
IUPAC Name	1,2,3,5-tetrabromo-4-(2,3,5-tribromophenoxy)benzene
Molecular Formula	C12H3Br7O
Molecular Weight	722.5
XLogP	8.3
Topological Polar Surface Area	9.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	20
Formal Charge	0
Complexity	331

SMILES

C1=C(C=C(C(=C1OC2=C(C(=C(C=C2Br)Br)Br)Br)Br)Br)Br

InChI

InChI=1S/C12H3Br7O/c13-4-1-5(14)9(17)8(2-4)20-12-7(16)3-6(15)10(18)11(12)19/h1-3H

InChIKey

YATZWTXATDYQCK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 446255-22-7

CID: 46174052

Formula: C12H3Br7O

MW: 722.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	722.5
XLogP3	8.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	721.44060
Monoisotopic Mass	715.44675
Topological Polar Surface Area	9.2 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	331
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