5-bromo-2-fluoro-4-iodophenol

• ChemBase ID: 99615
• Molecular Formular: C6H3BrFIO
• Molecular Mass: 316.8942932
• Monoisotopic Mass: 315.83960294
• SMILES: Oc1c(cc(c(c1)Br)I)F
• Canonical SMILES: Fc1cc(I)c(cc1O)Br
• InChI: InChI=1S/C6H3BrFIO/c7-3-1-6(10)4(8)2-5(3)9/h1-2,10H
• InChIKey: QQIXQXWCRVQWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluoro-4-iodophenol
• IUPAC Traditional name: 5-bromo-2-fluoro-4-iodophenol
• Synonyms: 5-Bromo-2-fluoro-4-iodophenol 97%

Database IDs

• MDL Number: MFCD04038230
• PubChem SID: 162085878
• PubChem CID: 2773374

CALCULATED PROPERTIES

• Acid pKa: 7.3447313
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5039642
• LogD (pH = 7.4): 3.184503
• Log P: 3.5100796
• Molar Refractivity: 49.2406 cm^3
• Polarizability: 19.261065 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant