5-(trifluoromethyl)pyridin-3-ol

• ChemBase ID: 58871
• Molecular Formular: C6H4F3NO
• Molecular Mass: 163.0972696
• Monoisotopic Mass: 163.02449841
• SMILES: c1c(cc(cn1)C(F)(F)F)O
• Canonical SMILES: FC(c1cncc(c1)O)(F)F
• InChI: InChI=1S/C6H4F3NO/c7-6(8,9)4-1-5(11)3-10-2-4/h1-3,11H
• InChIKey: YUUZFMWMDPHTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyridin-3-ol
• IUPAC Traditional name: 5-(trifluoromethyl)pyridin-3-ol
• Synonyms: 3-Hydroxy-5-(trifluoromethyl)pyridine; 5-(TRIFLUOROMETHYL)PYRIDIN-3-OL

Database IDs

• CAS Number: 186593-14-6
• MDL Number: MFCD10697687
• PubChem SID: 162063634
• PubChem CID: 22989707

CALCULATED PROPERTIES

• Acid pKa: 8.239304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3103031
• LogD (pH = 7.4): 1.2720728
• Log P: 1.3298565
• Molar Refractivity: 31.8557 cm^3
• Polarizability: 11.451505 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%