4-chloro-1-(2,4-dichlorophenoxy)-2-(2H3)methoxybenzene

• ChemBase ID: 178979
• Molecular Formular: C13H9Cl3O2
• Molecular Mass: 303.56836
• Monoisotopic Mass: 301.96681257
• SMILES: c1(cc(ccc1Oc1ccc(cc1Cl)Cl)Cl)OC
• Canonical SMILES: COc1cc(Cl)ccc1Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H9Cl3O2/c1-17-13-7-9(15)3-5-12(13)18-11-4-2-8(14)6-10(11)16/h2-7H,1H3
• InChIKey: NLYDHBBTVWMLFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(2,4-dichlorophenoxy)-2-(^2H₃)methoxybenzene
• IUPAC Traditional name: 4-chloro-1-(2,4-dichlorophenoxy)-2-(^2H₃)methoxybenzene
• Synonyms: Methyl-d3 Ether Triclosan; Triclosan Methyl-d3 Ether

Database IDs

• PubChem SID: 164234889
• PubChem CID: 45040609

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.127996
• LogD (pH = 7.4): 5.127996
• Log P: 5.127996
• Molar Refractivity: 73.1764 cm^3
• Polarizability: 28.852772 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T774280

A bactericide detected in rivers and lakes.

REFERENCES

• Lindstrom, A., et al.: Environ. Sci. Technol., 36, 2322 (2002)