3-(pentafluoroethyl)phenol

• ChemBase ID: 241006
• Molecular Formular: C8H5F5O
• Molecular Mass: 212.116716
• Monoisotopic Mass: 212.02605588
• SMILES: C(C(F)(F)F)(c1cc(O)ccc1)(F)F
• Canonical SMILES: Oc1cccc(c1)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C8H5F5O/c9-7(10,8(11,12)13)5-2-1-3-6(14)4-5/h1-4,14H
• InChIKey: YLUOMFUMEQTVHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentafluoroethyl)phenol
• IUPAC Traditional name: 3-(pentafluoroethyl)phenol
• Synonyms: 3-(pentafluoroethyl)phenol

Database IDs

• MDL Number: MFCD00461898
• PubChem SID: 164296916
• PubChem CID: 13358023

CALCULATED PROPERTIES

• Acid pKa: 9.194214
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2480843
• LogD (pH = 7.4): 3.2412941
• Log P: 3.2481718
• Molar Refractivity: 38.6806 cm^3
• Polarizability: 13.9252825 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.753

Product Information

• Purity: 95%