4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol

• ChemBase ID: 6930
• Molecular Formular: C15H10F6O2
• Molecular Mass: 336.2291192
• Monoisotopic Mass: 336.05849888
• SMILES: C(C(c1ccc(cc1)O)(c1ccc(cc1)O)C(F)(F)F)(F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(c1ccc(cc1)O)c1ccc(cc1)O)(F)F
• InChI: InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H
• InChIKey: ZFVMWEVVKGLCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol
• IUPAC Traditional name: bisphenol AF
• Synonyms: 2,2-Bis(4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropane; 4,4'-(Hexafluoroisopropylidene)diphenol; 2,2-Bis(4-hydroxyphenyl)hexafluoropropane; Bisphenol AF; 4,4′-(Hexafluoroisopropylidene)diphenol; Biphenol AF; Hexafluorodiphenylolpropane; Bisphenol A hexafluoride; 4,4'-(Hexafluoroisopropylidene)diphenol; Hexafluoroacetone bisphenol A; 2,2-Bis(4-hydroxyphenyl)hexafluoropropane; Bisphenol AF; Hexafluorobisphenol A; 4,4'-(Perfluoropropan-2,2-diyl)diphenol; 2,2-Bis(4-hydroxyphenyl)hexafluoropropane 98%; 2,2'-二(4-羟基苯基)-六氟丙烷; 2,2-双(4-羟基苯基)六氟丙烷; 六氟双酚 A; 双酚 AF; 4,4′-(六氟异亚丙基)二酚

Database IDs

• CAS Number: 1478-61-1
• EC Number: 216-036-7
• MDL Number: MFCD00000439
• Beilstein Number: 1891568
• PubChem SID: 24855595; 24874470; 160970237
• PubChem CID: 73864
• Chemspider ID: 66498
• Wikipedia Title: Bisphenol_AF

CALCULATED PROPERTIES

• Acid pKa: 9.127074
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.773728
• LogD (pH = 7.4): 4.765778
• Log P: 4.7738295
• Molar Refractivity: 81.1401 cm^3
• Polarizability: 25.440273 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-162°C; 158-163°C; 160-163 °C; 160-163 °C(lit.); 161-162°C
• Boiling Point: 400°C; 400°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• RTECS: SN2780000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: (CF3)2C(C6H4OH)2

DETAILS

Sigma Aldrich - 257591

Packaging
5, 25, 100 g in glass bottle