5-chloro-2-dichloro(2H3)phenoxyphenol

• ChemBase ID: 178976
• Molecular Formular: C12H7Cl3O2
• Molecular Mass: 289.54178
• Monoisotopic Mass: 287.9511625
• SMILES: c1c(ccc(c1Cl)Oc1ccc(cc1O)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
• InChIKey: XEFQLINVKFYRCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-dichloro(^2H₃)phenoxyphenol
• IUPAC Traditional name: 5-chloro-2-dichloro(^2H₃)phenoxyphenol
• Synonyms: 5-Chloro-2-(2,4-dichloro-3,5,6-d3-phenoxy)phenol-d3; 2,4,4'-Trichloro-2'-hydroxydiphenyl-d3 Ether; 2'-Hydroxy-2,4,4'-trichlorodiphenyl-d3 Ether; Aquasept-d3; Gamophen-d3; Irgasan DP 300-d3; Triclosan-d3

Database IDs

• CAS Number: 1020719-98-5
• PubChem SID: 164234886
• PubChem CID: 45040608

CALCULATED PROPERTIES

• Acid pKa: 7.6806374
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.979267
• LogD (pH = 7.4): 4.800789
• Log P: 4.982102
• Molar Refractivity: 68.6941 cm^3
• Polarizability: 26.954554 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Methanol
• Apperance: Clear Colorless Thick Oil to White Low Melti

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T774252

Used as bacteriostat and preservative for cosmetic and detergent compositions. Antiseptic, disinfectant.The current lot contains 8.7% d2, 0.2% d1 and 0.002% d0.

REFERENCES

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