2-(trifluoromethyl)pyridin-3-ol

• ChemBase ID: 98183
• Molecular Formular: C6H4F3NO
• Molecular Mass: 163.0972696
• Monoisotopic Mass: 163.02449841
• SMILES: n1c(c(ccc1)O)C(F)(F)F
• Canonical SMILES: Oc1cccnc1C(F)(F)F
• InChI: InChI=1S/C6H4F3NO/c7-6(8,9)5-4(11)2-1-3-10-5/h1-3,11H
• InChIKey: GRBFIRPGPOFDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyridin-3-ol
• IUPAC Traditional name: 2-(trifluoromethyl)pyridin-3-ol
• Synonyms: 2-(Trifluoromethyl)pyridin-3-ol; 3-Hydroxy-alpha,alpha,alpha-trifluoro-2-picoline; 3-Hydroxy-2-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1063697-17-5
• PubChem SID: 162084640
• PubChem CID: 18988862

CALCULATED PROPERTIES

• Acid pKa: 7.4732647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7111542
• LogD (pH = 7.4): 1.4579009
• Log P: 1.7157068
• Molar Refractivity: 31.4837 cm^3
• Polarizability: 11.454994 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon