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 Number	59080-36-3
PubChem CID	181212
IUPAC Name	1,4-dibromo-2-(4-bromophenyl)benzene
Molecular Formula	C12H7Br3
Molecular Weight	390.90
XLogP	6
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	199

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

CAS: 59080-36-3

CID: 181212

Formula: C12H7Br3

MW: 390.90

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	390.90
XLogP3	6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Exact Mass	389.80774
Monoisotopic Mass	387.80979
Topological Polar Surface Area	0 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	199
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 31

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