1,2,4,5-tetrachloro-3,6-dimethylbenzene

• ChemBase ID: 178259
• Molecular Formular: C8H6Cl4
• Molecular Mass: 243.94524
• Monoisotopic Mass: 241.92236091
• SMILES: c1(c(c(c(c(c1Cl)C)Cl)Cl)C)Cl
• Canonical SMILES: Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C
• InChI: InChI=1S/C8H6Cl4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h1-2H3
• InChIKey: CTSQZGJZQUVGBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrachloro-3,6-dimethylbenzene
• IUPAC Traditional name: 1,2,4,5-tetrachloro-3,6-dimethylbenzene
• Synonyms: 1,2,4,5-Tetrachloro-3,6-dimethylbenzene; 1,2,4,5-Tetrachlorodimethylbenzene; 1,2,4,5-Tetrachloroxylene; NSC 66546; Tetrachloro-p-xylene; 2,3,5,6-Tetrachloro-p-xylene

Database IDs

• CAS Number: 877-10-1
• PubChem SID: 164234169
• PubChem CID: 13411

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.4162674
• LogD (pH = 7.4): 5.4162674
• Log P: 5.4162674
• Molar Refractivity: 55.3596 cm^3
• Polarizability: 21.51983 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T291350

2,3,5,6-Tetrachloro-p-xylene is a derivative of 2,3,5,6-Tetrachloro-4-methyl benzonitrile used as intermediates of pesticide with fluorine.

REFERENCES

• Oliver, B.G., et al.: Environ. Sci. Technol., 19, 842 (1985)
• Boden, N., et al.: Tetrahedron Lett., 47, 8685 (1985)