2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)methyl]phenol

• ChemBase ID: 111330
• Molecular Formular: C13H8Cl4O2
• Molecular Mass: 338.01342
• Monoisotopic Mass: 335.92784022
• SMILES: Oc1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O
• Canonical SMILES: Clc1cc(Cc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C13H8Cl4O2/c14-8-2-6(12(18)10(16)4-8)1-7-3-9(15)5-11(17)13(7)19/h2-5,18-19H,1H2
• InChIKey: PKKDWPSOOQBWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)methyl]phenol
• IUPAC Traditional name: 2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)methyl]phenol
• Synonyms: TETRACHLOROPHENE

Database IDs

• PubChem SID: 162106537
• PubChem CID: 16023

CALCULATED PROPERTIES

• Acid pKa: 5.713061
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.6684923
• LogD (pH = 7.4): 4.301238
• Log P: 5.874088
• Molar Refractivity: 78.9762 cm^3
• Polarizability: 30.539948 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05218656

MP Biomedicals Rare Chemical collection