1,3,7-trichloronaphthalene

• ChemBase ID: 178940
• Molecular Formular: C10H5Cl3
• Molecular Mass: 231.5057
• Monoisotopic Mass: 229.9456832
• SMILES: c1(ccc2c(c1)c(cc(c2)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)ccc(c2)Cl
• InChI: InChI=1S/C10H5Cl3/c11-7-2-1-6-3-8(12)5-10(13)9(6)4-7/h1-5H
• InChIKey: CFEUGIGSIREATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-trichloronaphthalene
• IUPAC Traditional name: 1,3,7-trichloronaphthalene
• Synonyms: PCN 21; 1,3,7-Trichloronaphthalene

Database IDs

• CAS Number: 55720-37-1
• PubChem SID: 164234850
• PubChem CID: 92351

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7748566
• LogD (pH = 7.4): 4.7748566
• Log P: 4.7748566
• Molar Refractivity: 56.9226 cm^3
• Polarizability: 23.432896 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T774065

Chloronaphthalenes (CNs) can bind to the aryl hydrocarbon receptor (AhR) and induce a wide range of pleotrophic effects.

REFERENCES

• Petrulis, J., et al.: Toxicol. Lett., 105, 251 (1999)
• Hilscherova, K., et al.: Environ. Sci. Pollut. Res., 7, 159 (1999)