4-bromo-2,6-dichlorophenol

• ChemBase ID: 64426
• Molecular Formular: C6H3BrCl2O
• Molecular Mass: 241.89742
• Monoisotopic Mass: 239.87443208
• SMILES: c1(c(c(cc(c1)Br)Cl)O)Cl
• Canonical SMILES: Brc1cc(Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C6H3BrCl2O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
• InChIKey: KGURSDWHGSLAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3217-15-0
• MDL Number: MFCD00574247; MFCD00019996
• PubChem SID: 162030165
• PubChem CID: 18587

CALCULATED PROPERTIES

• Acid pKa: 6.0640616
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.542711
• LogD (pH = 7.4): 2.361915
• Log P: 3.6465225
• Molar Refractivity: 45.2713 cm^3
• Polarizability: 17.806185 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.541

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%