4-bromo-2,3,5,6-tetrafluorophenol

• ChemBase ID: 15256
• Molecular Formular: C6HBrF4O
• Molecular Mass: 244.9691528
• Monoisotopic Mass: 243.91468953
• SMILES: c1(c(c(c(c(c1F)O)F)F)Br)F
• Canonical SMILES: Oc1c(F)c(F)c(c(c1F)F)Br
• InChI: InChI=1S/C6HBrF4O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
• InChIKey: ZBYSEVWUBQSGKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3,5,6-tetrafluorophenol
• IUPAC Traditional name: 4-bromo-2,3,5,6-tetrafluorophenol
• Synonyms: 4-Bromotetrafluorophenol; 4-Bromo-2,3,5,6-tetrafluorophenol

Database IDs

• CAS Number: 1998-61-4
• MDL Number: MFCD06246024
• PubChem SID: 160978563
• PubChem CID: 2783331

CALCULATED PROPERTIES

• Acid pKa: 5.4117317
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6678593
• LogD (pH = 7.4): 1.3406047
• Log P: 3.0092409
• Molar Refractivity: 36.5273 cm^3
• Polarizability: 13.632191 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-39°C
• Boiling Point: 76-77°C/4mm

Safety Information

• Storage Warning: Irritant; IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%