4-(pentafluoroethoxy)phenol

• ChemBase ID: 100275
• Molecular Formular: C8H5F5O2
• Molecular Mass: 228.116116
• Monoisotopic Mass: 228.0209705
• SMILES: Oc1ccc(cc1)OC(C(F)(F)F)(F)F
• Canonical SMILES: FC(C(F)(F)F)(Oc1ccc(cc1)O)F
• InChI: InChI=1S/C8H5F5O2/c9-7(10,11)8(12,13)15-6-3-1-5(14)2-4-6/h1-4,14H
• InChIKey: SSIHBJIMARRDHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pentafluoroethoxy)phenol
• IUPAC Traditional name: 4-(pentafluoroethoxy)phenol
• Synonyms: 4-(Pentafluoroethoxy)phenol; 4-Hydroxy-alpha,alpha,beta,beta,beta-pentafluorophenetole; 4-(Perfluoroethoxy)phenol

Database IDs

• CAS Number: 658-46-8
• MDL Number: MFCD00816926
• PubChem SID: 162086521
• PubChem CID: 2775946

CALCULATED PROPERTIES

• Acid pKa: 9.692775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3152165
• LogD (pH = 7.4): 3.313049
• Log P: 3.3152442
• Molar Refractivity: 40.5173 cm^3
• Polarizability: 14.744203 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65°C

Safety Information

• Storage Warning: Irritant