2,4,6-trichloro(1,2,3,4,5,6-13C6)phenol

• ChemBase ID: 178956
• Molecular Formular: C6H3Cl3O
• Molecular Mass: 203.40234903
• Monoisotopic Mass: 201.94507678
• SMILES: [13cH]1[13c]([13cH][13c]([13c]([13c]1Cl)O)Cl)Cl
• Canonical SMILES: Cl[13c]1[13cH][13c](Cl)[13c]([13c]([13cH]1)Cl)O
• InChI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: LINPIYWFGCPVIE-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichloro(1,2,3,4,5,6-^1^3C₆)phenol
• IUPAC Traditional name: 2,4,6-trichloro(1,2,3,4,5,6-^1^3C₆)phenol
• Synonyms: 1,3,5-Trichloro-2-hydroxybenzene-13C6; 2,4,6-TCP-13C6; 2,4,6-Trichlorophenol-13C6; BTS 45186-13C6; Dowicide 2S-13C6; Omal-13C6; Phenachlor-13C6; NSC 2165-13C6; 2,4,6-Trichlorophenol-13C6

Database IDs

• PubChem SID: 164234866
• PubChem CID: 71752705

CALCULATED PROPERTIES

• Acid pKa: 5.991392
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3615582
• LogD (pH = 7.4): 2.1401427
• Log P: 3.4818146
• Molar Refractivity: 42.4533 cm^3
• Polarizability: 16.73305 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 63-68°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T774152

Used as a broad range pesticide against insects, fungi, vegetation and bacteria. It has become a common environmental contaminant and probable human carcinogen.

REFERENCES

• Nunes, C., et al.: J. Env. Biol., 29, 733 (2008)
• Carucci, A., et al.: Water Sci. Technol., 58, 309 (2008)
• Fu, W., et al.: Env., Toxicol., Chem., 28, 1372 (2008)
• Osborne, R., et al.: Biochem., 48, 4231 (2008)
• Campoy, S., et al.: Env. Microbiol., 11, 99