2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}ethan-1-ol

• ChemBase ID: 54354
• Molecular Formular: C8H8F3NO2
• Molecular Mass: 207.1498296
• Monoisotopic Mass: 207.05071316
• SMILES: c1cnc(cc1C(F)(F)F)OCCO
• Canonical SMILES: OCCOc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H8F3NO2/c9-8(10,11)6-1-2-12-7(5-6)14-4-3-13/h1-2,5,13H,3-4H2
• InChIKey: LDURNZFWQFUAPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}ethan-1-ol
• IUPAC Traditional name: 2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}ethanol
• Synonyms: 2-(4-Trifluoromethyl-pyridin-2-yloxy)-ethanol; 2-{[4-(Trifluoromethyl)pyridin-2-yl]oxy}ethan-1-ol; 2-(2-Hydroxyethoxy)-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 257295-59-3
• MDL Number: MFCD00126446
• PubChem SID: 162059117
• PubChem CID: 2781545

CALCULATED PROPERTIES

• Acid pKa: 15.098973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3795849
• LogD (pH = 7.4): 1.3800995
• Log P: 1.3801061
• Molar Refractivity: 42.9438 cm^3
• Polarizability: 15.790864 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95+%