2-bromo-4,6-dichlorophenol

• ChemBase ID: 21830
• Molecular Formular: C6H3BrCl2O
• Molecular Mass: 241.89742
• Monoisotopic Mass: 239.87443208
• SMILES: c1(c(cc(cc1Br)Cl)Cl)O
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Br)O
• InChI: InChI=1S/C6H3BrCl2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H
• InChIKey: FRPHJINKMDMSPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,6-dichlorophenol
• IUPAC Traditional name: 6-bromo-2,4-dichlorophenol
• Synonyms: 2-Bromo-4,6-dichlorophenol

Database IDs

• MDL Number: MFCD00474518
• PubChem SID: 160985137
• PubChem CID: 20617

CALCULATED PROPERTIES

• Acid pKa: 6.1158204
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5531828
• LogD (pH = 7.4): 2.403351
• Log P: 3.6465225
• Molar Refractivity: 45.2713 cm^3
• Polarizability: 17.790232 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false