2,3,6,7-tetrachloronaphthalene

• ChemBase ID: 178263
• Molecular Formular: C10H4Cl4
• Molecular Mass: 265.95076
• Monoisotopic Mass: 263.90671085
• SMILES: c12c(cc(c(c1)Cl)Cl)cc(c(c2)Cl)Cl
• Canonical SMILES: Clc1cc2cc(Cl)c(cc2cc1Cl)Cl
• InChI: InChI=1S/C10H4Cl4/c11-7-1-5-2-9(13)10(14)4-6(5)3-8(7)12/h1-4H
• InChIKey: XTTLUUBHRXWFSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6,7-tetrachloronaphthalene
• IUPAC Traditional name: 2,3,6,7-tetrachloronaphthalene
• Synonyms: PCN 48; 2,3,6,7-Tetrachloronaphthalene

Database IDs

• CAS Number: 34588-40-4
• PubChem SID: 164234173
• PubChem CID: 108070

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3789015
• LogD (pH = 7.4): 5.3789015
• Log P: 5.3789015
• Molar Refractivity: 61.7274 cm^3
• Polarizability: 25.380281 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T291390

A polychlorinated naphthalene (PCN) with dioxin-like toxic properties that can lead to increased risk of liver disease. It is a potential carcinogen.

REFERENCES

• McKinney, J.D. et al.: Safe Handl. Chem. Carcinog., Mutagens, Teratog. Highly Toxic Subst., 2, 421 (1980)
• Blankenship, A.L. et al.: Env. Sci. Technol., 34, 3153 (1980)