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

• ChemBase ID: 8072
• Molecular Formular: C6HClF4O
• Molecular Mass: 200.5181528
• Monoisotopic Mass: 199.96520521
• SMILES: c1(c(c(c(c(c1F)O)F)F)Cl)F
• Canonical SMILES: Oc1c(F)c(F)c(c(c1F)F)Cl
• InChI: InChI=1S/C6HClF4O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
• InChIKey: DYRVFYHTONHQSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,3,5,6-tetrafluorophenol
• IUPAC Traditional name: 4-chloro-2,3,5,6-tetrafluorophenol
• Synonyms: 4-Chloro-2,3,5,6-tetrafluorophenol; 4-Chlorotetrafluorophenol

Database IDs

• CAS Number: 4232-66-0
• MDL Number: MFCD00155710
• PubChem SID: 160971379
• PubChem CID: 145734

CALCULATED PROPERTIES

• Acid pKa: 5.66875
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6229396
• LogD (pH = 7.4): 1.3063414
• Log P: 2.844533
• Molar Refractivity: 33.7093 cm^3
• Polarizability: 12.401558 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-38°C
• Boiling Point: 54-57°C/3mm

Safety Information

• Storage Warning: Corrosive/Stench; STENCH, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%