4'-trifluoromethyl-2,3,4,5-tetrachlorobiphenyl

Synonyms: "4'-trifluoromethyl-2,3,4,5-tetrachlorobiphenyl", "2,3,4,5-tetrachloro-4'-(trifluoromethyl)-1,1'-biphenyl", "2,3,4,5-tetrachlorobiphenyl-4'-(trifluoromethyl)-1,1'-biphenyl", "1,2,3,4-tetrachloro-5-[4-(trifluoromethyl)phenyl]benzene".

Source: 4'-trifluoromethyl-2,3,4,5-tetrachlorobiphenyl is a member of the polychlorinated biphenyls (PCBs), a group of industrial chemicals used as dielectrics, coolants and lubricants in electrical equipment. PCBs contaminate water by leaching from landfills or other waste deposits.

Identifiers:

IUPAC Name: 1,2,3,4-tetrachloro-5-[4-(trifluoromethyl)phenyl]benzene
CAS Number: 88966-73-8
PubChem ID: 128938
InChiKey: USDUKEKZMWZZCR-UHFFFAOYSA-N
Canonical SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)C(F)(F)F

Structural Properties:

Molecular Formula: C13H5Cl4F3
Molecular Weight: 359.978

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 3
Number of atoms different from hydrogen: 20

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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

Toxicological Information

Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors


Bandiera S, Sawyer TW, Campbell MA, Fujita T, Safe S. 1983. Competitive binding to the cytosolic 2,3,7,8-tetrachlorodibenzo-p-dioxin receptor. Effects of structure on the affinities of substituted halogenated biphenyls--a QSAR analysis. Biochem Pharmacol 32(24):3803-3813. DOI: 10.1016/0006-2952(83)90153-3. URL: https://www.sciencedirect.com/science/article/pii/0006295283901533.

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2D-structure

3D-structure