2-(pentafluoroethoxy)phenol

• ChemBase ID: 95839
• Molecular Formular: C8H5F5O2
• Molecular Mass: 228.116116
• Monoisotopic Mass: 228.0209705
• SMILES: O(c1ccccc1O)C(C(F)(F)F)(F)F
• Canonical SMILES: Oc1ccccc1OC(C(F)(F)F)(F)F
• InChI: InChI=1S/C8H5F5O2/c9-7(10,11)8(12,13)15-6-4-2-1-3-5(6)14/h1-4,14H
• InChIKey: KXSDGHAFJLPUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentafluoroethoxy)phenol
• IUPAC Traditional name: 2-(pentafluoroethoxy)phenol
• Synonyms: 2-(1,1,2,2,2-pentafluoroethoxy)phenol

Database IDs

• MDL Number: MFCD00816927
• PubChem SID: 162082488
• PubChem CID: 2780495

CALCULATED PROPERTIES

• Acid pKa: 9.655447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.315214
• LogD (pH = 7.4): 3.3128557
• Log P: 3.3152442
• Molar Refractivity: 40.5173 cm^3
• Polarizability: 14.74615 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true