2,6-dichlorobenzene-1,4-diol

• ChemBase ID: 167070
• Molecular Formular: C6H4Cl2O2
• Molecular Mass: 179.00076
• Monoisotopic Mass: 177.95883473
• SMILES: c1c(cc(c(c1Cl)O)Cl)O
• Canonical SMILES: Oc1cc(Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H
• InChIKey: QQAHQUBHRBQWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichlorobenzene-1,4-diol
• IUPAC Traditional name: 2,6-dichlorohydroquinone
• Synonyms: 2,6-Dichloro-1,4-benzenediol; 2,6-Dichloro-4-hydroxyphenol; 2,6-Dichloro-p-benzohydroquinone; 2,6-Dichloro-p-hydroquinone; NSC 36936; 2,6-Dichlorohydroquinone

Database IDs

• CAS Number: 20103-10-0
• PubChem SID: 162261203
• PubChem CID: 88366

CALCULATED PROPERTIES

• Acid pKa: 6.9791236
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5601342
• LogD (pH = 7.4): 2.0208194
• Log P: 2.5742044
• Molar Refractivity: 39.6294 cm^3
• Polarizability: 15.455141 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D434650

2,6-Dichlorohydroquinone is a halogenated dihydric phenol. The chlorination of the hydroquinone ring in 2,6-dichlorohydroquinone leads to increased antioxidative activity. 2,6-Dichlorohydroquinone is a metabolite of pentachlorophenate sodium in microorga

REFERENCES

• Lerchova, J. et al.: J. Polym. Sci. Poly. Symp., 40, 297 (1973)
• Reiner, E.A. et al.: Environ. Sci. Res., 12, 67 (1973)