4-[2-(3,5-difluoro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenol

• ChemBase ID: 6575
• Molecular Formular: C15H6F10O2
• Molecular Mass: 408.190972
• Monoisotopic Mass: 408.02081163
• SMILES: c1(C(c2cc(c(c(c2)F)O)F)(C(F)(F)F)C(F)(F)F)cc(c(c(c1)F)O)F
• Canonical SMILES: FC(C(C(F)(F)F)(c1cc(F)c(c(c1)F)O)c1cc(F)c(c(c1)F)O)(F)F
• InChI: InChI=1S/C15H6F10O2/c16-7-1-5(2-8(17)11(7)26)13(14(20,21)22,15(23,24)25)6-3-9(18)12(27)10(19)4-6/h1-4,26-27H
• InChIKey: GNEPQVKRIYTVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,5-difluoro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenol
• IUPAC Traditional name: 4-[2-(3,5-difluoro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenol
• Synonyms: 2,2-Bis(3,5-difluoro-4-hydroxyphenyl)hexafluoropropane 97%; 2,2-Bis(3,5-difluoro-4-hydroxyphenyl)-hexafluoropropane

Database IDs

• CAS Number: 114611-30-2
• MDL Number: MFCD01320803
• PubChem SID: 160969882
• PubChem CID: 2736022

CALCULATED PROPERTIES

• Acid pKa: 6.7831078
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.32253
• LogD (pH = 7.4): 4.391851
• Log P: 5.3446374
• Molar Refractivity: 82.0057 cm^3
• Polarizability: 25.305271 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%