PBDE 104

CAT: 0926-WSA25468-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-WSA25468-02Size:10 mg

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

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CAS Number

446254-68-8

Smiles

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

Molecular Formula

C12H5Br5O

Molecular Weight

564.7 g/mol

Controlled

Chemical Information

2,2',4,6,6'-Pentabromodiphenyl ether

CAS Number	446254-68-8
PubChem CID	14008914
IUPAC Name	1,3,5-tribromo-2-(2,6-dibromophenoxy)benzene
Molecular Formula	C12H5Br5O
Molecular Weight	564.7
XLogP	6.9
Topological Polar Surface Area	9.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	18
Formal Charge	0
Complexity	255

SMILES

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

InChI

InChI=1S/C12H5Br5O/c13-6-4-9(16)12(10(17)5-6)18-11-7(14)2-1-3-8(11)15/h1-5H

InChIKey

CRSCWEYUPUKHPI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 446254-68-8

CID: 14008914

Formula: C12H5Br5O

MW: 564.7

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	564.7
XLogP3	6.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	563.62163
Monoisotopic Mass	559.62573
Topological Polar Surface Area	9.2 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	255
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