6-propyl-4-(trifluoromethyl)pyridin-2-ol

• ChemBase ID: 41724
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: c1c(nc(cc1C(F)(F)F)CCC)O
• Canonical SMILES: CCCc1nc(O)cc(c1)C(F)(F)F
• InChI: InChI=1S/C9H10F3NO/c1-2-3-7-4-6(9(10,11)12)5-8(14)13-7/h4-5H,2-3H2,1H3,(H,13,14)
• InChIKey: KIPUZHQWADBGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-propyl-4-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 6-propyl-4-(trifluoromethyl)pyridin-2-ol
• Synonyms: 2-Hydroxy-6-(prop-1-yl)-4-(trifluoromethyl)pyridine; 6-Propyl-4-(trifluoromethyl)-2-pyridinol

Database IDs

• MDL Number: MFCD08443946
• PubChem SID: 162046487
• PubChem CID: 18526012

CALCULATED PROPERTIES

• Acid pKa: 10.948155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2001414
• LogD (pH = 7.4): 3.2006593
• Log P: 3.2007887
• Molar Refractivity: 45.9886 cm^3
• Polarizability: 16.714996 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77 °C; 75-7°C; 75-77°C

Safety Information

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

Product Information

• Purity: >95%