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

• ChemBase ID: 178262
• Molecular Formular: C6H2Cl4O
• Molecular Mass: 237.84740903
• Monoisotopic Mass: 235.90610443
• SMILES: [13c]1([13c]([13cH][13c]([13c]([13c]1Cl)O)Cl)Cl)Cl
• Canonical SMILES: O[13c]1[13c](Cl)[13cH][13c]([13c]([13c]1Cl)Cl)Cl
• InChI: InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: VGVRPFIJEJYOFN-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,6-tetrachloro(1,2,3,4,5,6-^1^3C₆)phenol
• IUPAC Traditional name: 2,3,4,6-tetrachloro(1,2,3,4,5,6-^1^3C₆)phenol
• Synonyms: 2,3,4,6-Tetrachloro-phenol-13C6; 2,3,4,6-Tetrachlorophenate13C6; Dowicide 6-13C6; NSC 2428-13C6; 2,4,5,6-Tetrachlorophenol-13C6

Database IDs

• PubChem SID: 164234172
• PubChem CID: 71752410

CALCULATED PROPERTIES

• Acid pKa: 5.4906034
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7838848
• LogD (pH = 7.4): 2.4001274
• Log P: 4.0858593
• Molar Refractivity: 47.2581 cm^3
• Polarizability: 18.765766 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid
• Melting Point: 57-59°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer

DETAILS

Toronto Research Chemicals - T291382

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

REFERENCES

• Gulcan, H., et al.: Chem. Res. Toxicol., 21, 1503 (2008)
• Toropov, A., et al.: Bioorg. Med. Chem., 16, 5999 (2008)
• Franco, A., et al.: Envir. Toxicol. Chem., 28, 2018 (2008)
• Jensen, S., et al.: J. Agric. Food Chem., 57, 5872 (2008)