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PBB 31

CAT: 0926-JCA08036-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-JCA08036-01Size:10 mg
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CAS Number
59080-36-3
MDL Number
MFCD00152888
Smiles
C1=CC (=CC=C1C2=C (C=CC (=C2) Br) Br) Br
Molecular Formula
C12H7Br3
Molecular Weight
390.9 g/mol
Controlled
Yes

Chemical Information

2,4',5-Tribromobiphenyl

2,4',5-Tribromobiphenyl is a polybrominated biphenyl. Polybrominated biphenyls (PBBs) are a group of 209 synthetic organic compounds with 1-10 bromine atoms attached to biphenyl. They can be used as flame retardants and may be added to the plastics used to make products like computer monitors, televisions, textiles, and plastic foams to make them difficult to burn. However, the use of PBBs is banned or restricted in most areas due to their toxicity and persistence in the environment. (L628, L629)

CAS Number59080-36-3
PubChem CID181212
IUPAC Name1,4-dibromo-2-(4-bromophenyl)benzene
Molecular FormulaC12H7Br3
Molecular Weight390.90
XLogP6
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity199
SMILES
C1=CC(=CC=C1C2=C(C=CC(=C2)Br)Br)Br
InChI
InChI=1S/C12H7Br3/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H
InChIKey
VQAOFEQEGKHRBC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4',5-Tribromobiphenyl
CAS: 59080-36-3
CID: 181212
Formula: C12H7Br3
MW: 390.90
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.90
XLogP36
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Exact Mass389.80774
Monoisotopic Mass387.80979
Topological Polar Surface Area0 Ų
Heavy Atom Count15
Formal Charge0
Complexity199
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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