4-bromo-2-chloro-3-fluorophenol

• ChemBase ID: 287769
• Molecular Formular: C6H3BrClFO
• Molecular Mass: 225.4428232
• Monoisotopic Mass: 223.90398262
• SMILES: Oc1ccc(Br)c(F)c1Cl
• Canonical SMILES: Brc1ccc(c(c1F)Cl)O
• InChI: InChI=1S/C6H3BrClFO/c7-3-1-2-4(10)5(8)6(3)9/h1-2,10H
• InChIKey: PVZYEBPYESHRRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-3-fluorophenol
• IUPAC Traditional name: 4-bromo-2-chloro-3-fluorophenol
• Synonyms: 4-Bromo-2-chloro-3-fluorophenol

Database IDs

• CAS Number: 1233026-52-2
• MDL Number: MFCD11849932
• PubChem SID: 180673300
• PubChem CID: 52982964

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.4626935
• Log P: 3.1851797
• Molar Refractivity: 40.6829 cm^3
• Polarizability: 15.720101 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 6.7510376
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.161659

PROPERTIES

Product Information

• Purity: 95+%; 97%