4-bromo-2,5-dichlorophenol

• ChemBase ID: 293567
• Molecular Formular: C6H3BrCl2O
• Molecular Mass: 241.89742
• Monoisotopic Mass: 239.87443208
• SMILES: Oc1c(Cl)cc(Br)c(Cl)c1
• Canonical SMILES: Oc1cc(Cl)c(cc1Cl)Br
• InChI: InChI=1S/C6H3BrCl2O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
• InChIKey: HWWKEEKUMAZJLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-dichlorophenol
• IUPAC Traditional name: 2,5-dichloro-4-bromophenol
• Synonyms: 4-Bromo-2,5-dichlorophenol

Database IDs

• CAS Number: 1940-42-7
• MDL Number: MFCD00128077
• PubChem SID: 180679098
• PubChem CID: 16022

CALCULATED PROPERTIES

• Acid pKa: 6.819954
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6263714
• LogD (pH = 7.4): 2.9772577
• Log P: 3.6465225
• Molar Refractivity: 45.2713 cm^3
• Polarizability: 17.799559 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%