2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}ethan-1-ol

• ChemBase ID: 54008
• Molecular Formular: C8H7ClF3NO2
• Molecular Mass: 241.5948896
• Monoisotopic Mass: 241.01174081
• SMILES: c1(cnc(c(c1)Cl)OCCO)C(F)(F)F
• Canonical SMILES: OCCOc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H7ClF3NO2/c9-6-3-5(8(10,11)12)4-13-7(6)15-2-1-14/h3-4,14H,1-2H2
• InChIKey: JFFVSZPRUYRXOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}ethan-1-ol
• IUPAC Traditional name: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}ethanol
• Synonyms: 2-(3-Chloro-5-(trifluoromethyl)pyridin-2-yloxy)-ethanol

Database IDs

• MDL Number: MFCD10568241
• PubChem SID: 162058771
• PubChem CID: 13604425

CALCULATED PROPERTIES

• Acid pKa: 15.098902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9841491
• LogD (pH = 7.4): 1.9841508
• Log P: 1.9841508
• Molar Refractivity: 47.7486 cm^3
• Polarizability: 17.832495 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%