5-bromo-2-chloro-4-fluorophenol

• ChemBase ID: 68575
• Molecular Formular: C6H3BrClFO
• Molecular Mass: 225.4428232
• Monoisotopic Mass: 223.90398262
• SMILES: c1(c(cc(c(c1)Br)F)Cl)O
• Canonical SMILES: Clc1cc(F)c(cc1O)Br
• InChI: InChI=1S/C6H3BrClFO/c7-3-1-6(10)4(8)2-5(3)9/h1-2,10H
• InChIKey: NQQPSJDOZDIKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-4-fluorophenol
• IUPAC Traditional name: 5-bromo-2-chloro-4-fluorophenol
• Synonyms: 5-Bromo-2-chloro-4-fluorophenol

Database IDs

• CAS Number: 148254-32-4
• MDL Number: MFCD08436979
• PubChem SID: 162034306
• PubChem CID: 11447460

CALCULATED PROPERTIES

• Acid pKa: 7.0970383
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1744113
• LogD (pH = 7.4): 2.7129686
• Log P: 3.1851797
• Molar Refractivity: 40.6829 cm^3
• Polarizability: 15.69992 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

Product Information

• Purity: 95+%