PBB 153

CAT: 0926-JCA08040-01Size: 5 mLDry Ice: NoHazardous: No

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CAT#:0926-JCA08040-01Size:5 mL

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CAS Number

59080-40-9

Smiles

C1=C (C (=CC (=C1Br) Br) Br) C2=CC (=C (C=C2Br) Br) Br

Molecular Formula

C12H4Br6

Molecular Weight

627.6 g/mol

Controlled

Yes

Chemical Information

Pbb 153

2,2',4,4',5,5'-hexabromobiphenyl is a polybromobiphenyl that is biphenyl in which the hydrogens at positions 2, 2', 4, 4', 5, and 5' have been replace by bromines. It is a polybromobiphenyl and a brominated flame retardant.

CAS Number	59080-40-9
PubChem CID	42948
IUPAC Name	1,2,4-tribromo-5-(2,4,5-tribromophenyl)benzene
Molecular Formula	C12H4Br6
Molecular Weight	627.6
XLogP	7.8
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Heavy Atom Count	18
Formal Charge	0
Complexity	258

SMILES

C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br

InChI

InChI=1S/C12H4Br6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H

InChIKey

HMBBJSKXDBUNNT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 59080-40-9

CID: 42948

Formula: C12H4Br6

MW: 627.6

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	627.6
XLogP3	7.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Exact Mass	627.53518
Monoisotopic Mass	621.54133
Topological Polar Surface Area	0 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	258
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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PBB 153

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