2,3,5,6-tetrafluoro-4-(pentafluorophenyl)phenol

• ChemBase ID: 93824
• Molecular Formular: C12HF9O
• Molecular Mass: 332.1213688
• Monoisotopic Mass: 331.98836863
• SMILES: Oc1c(c(c(c(c1F)F)c1c(c(c(c(c1F)F)F)F)F)F)F
• Canonical SMILES: Fc1c(O)c(F)c(c(c1F)c1c(F)c(F)c(c(c1F)F)F)F
• InChI: InChI=1S/C12HF9O/c13-3-1(4(14)8(18)9(19)7(3)17)2-5(15)10(20)12(22)11(21)6(2)16/h22H
• InChIKey: MLXJPZBMOLLESC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluoro-4-(pentafluorophenyl)phenol
• IUPAC Traditional name: 2,3,5,6-tetrafluoro-4-(pentafluorophenyl)phenol
• Synonyms: 2,3,5,6-Tetrafluoro-4-(pentafluorophenyl)phenol; 4-Hydroxynonafluorobiphenyl; 2,3,5,6-四氟-4-(五氟苯基)苯酚

Database IDs

• CAS Number: 2894-87-3
• MDL Number: MFCD00134468
• PubChem SID: 24863535; 162080489
• PubChem CID: 2783336

CALCULATED PROPERTIES

• Acid pKa: 5.7414765
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.407175
• LogD (pH = 7.4): 3.11412
• Log P: 4.6012235
• Molar Refractivity: 55.1227 cm^3
• Polarizability: 20.350203 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-120 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C6F5C6F4OH

DETAILS

Sigma Aldrich - 377988

Packaging
5 g in glass bottle