2-[3,5-bis(trifluoromethyl)phenoxy]ethan-1-ol

• ChemBase ID: 94745
• Molecular Formular: C10H8F6O2
• Molecular Mass: 274.1597392
• Monoisotopic Mass: 274.04284882
• SMILES: FC(c1cc(cc(c1)OCCO)C(F)(F)F)(F)F
• Canonical SMILES: OCCOc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H8F6O2/c11-9(12,13)6-3-7(10(14,15)16)5-8(4-6)18-2-1-17/h3-5,17H,1-2H2
• InChIKey: NUNUAFJJYCNGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(trifluoromethyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[3,5-bis(trifluoromethyl)phenoxy]ethanol
• Synonyms: 2-[3,5-Bis(trifluoromethyl)phenoxy]ethanol 98%

Database IDs

• MDL Number: MFCD04972859
• PubChem SID: 162081399
• PubChem CID: 40427125

CALCULATED PROPERTIES

• Acid pKa: 15.102173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8811696
• LogD (pH = 7.4): 2.8811696
• Log P: 2.8811696
• Molar Refractivity: 50.7609 cm^3
• Polarizability: 18.217377 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant