2-(1,1,2,2-tetrafluoroethoxy)phenol

• ChemBase ID: 99125
• Molecular Formular: C8H6F4O2
• Molecular Mass: 210.1256528
• Monoisotopic Mass: 210.03039231
• SMILES: O(c1c(cccc1)O)C(F)(F)C(F)F
• Canonical SMILES: FC(C(Oc1ccccc1O)(F)F)F
• InChI: InChI=1S/C8H6F4O2/c9-7(10)8(11,12)14-6-4-2-1-3-5(6)13/h1-4,7,13H
• InChIKey: XBWDMKAWONTKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03094401
• PubChem SID: 162085422
• PubChem CID: 2778628

CALCULATED PROPERTIES

• Acid pKa: 9.666521
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8264542
• LogD (pH = 7.4): 2.824155
• Log P: 2.8264837
• Molar Refractivity: 39.6276 cm^3
• Polarizability: 14.733353 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic