4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenol

• ChemBase ID: 254196
• Molecular Formular: C12H8F3NO2
• Molecular Mass: 255.1926296
• Monoisotopic Mass: 255.05071316
• SMILES: C(c1cnc(Oc2ccc(cc2)O)cc1)(F)(F)F
• Canonical SMILES: Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H8F3NO2/c13-12(14,15)8-1-6-11(16-7-8)18-10-4-2-9(17)3-5-10/h1-7,17H
• InChIKey: LXXDBPUREVMTMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenol
• IUPAC Traditional name: 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenol
• Synonyms: 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenol

Database IDs

• MDL Number: MFCD00102509
• PubChem SID: 164310106
• PubChem CID: 155241

CALCULATED PROPERTIES

• Acid pKa: 9.595505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4245582
• LogD (pH = 7.4): 3.421857
• Log P: 3.4246013
• Molar Refractivity: 58.41 cm^3
• Polarizability: 21.53815 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 3.106

Product Information

• Purity: 95%