2,4-dichloro-1-(2,4-dichlorophenoxy)benzene

• ChemBase ID: 178975
• Molecular Formular: C12H6Cl4O
• Molecular Mass: 307.98744
• Monoisotopic Mass: 305.91727553
• SMILES: c1c(ccc(c1Cl)Oc1ccc(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H6Cl4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H
• InChIKey: ZRWRPGGXCSSBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-(2,4-dichlorophenoxy)benzene
• IUPAC Traditional name: 2,4-dichloro-1-(2,4-dichlorophenoxy)benzene
• Synonyms: 5-Chloro-2-(2,4-dichloro-3,5,6-d3-phenoxy)phenol; 2,4,4'-Trichloro-2'-hydroxydiphenyl Ether; 2'-Hydroxy-2,4,4'-trichlorodiphenyl Ether; Aquasept; Gamophen; Irgasan DP 300; Triclosan

Database IDs

• CAS Number: 3380-34-5
• PubChem SID: 164234885
• PubChem CID: 34140

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.889712
• LogD (pH = 7.4): 5.889712
• Log P: 5.889712
• Molar Refractivity: 71.518 cm^3
• Polarizability: 28.252249 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 58-60°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T774250

Used as bacteriostat and preservative for cosmetic and detergent compositions. Antiseptic, disinfectant.

REFERENCES

• Black, J.G., et al.: Toxicology, 3, 33 (1975)
• Lindstrom, A., et al.: Environ. Sci. Technol., 36, 2322 (1975)