3-(trifluoromethyl)pyridin-2-ol

• ChemBase ID: 6679
• Molecular Formular: C6H4F3NO
• Molecular Mass: 163.0972696
• Monoisotopic Mass: 163.02449841
• SMILES: c1cnc(c(c1)C(F)(F)F)O
• Canonical SMILES: Oc1ncccc1C(F)(F)F
• InChI: InChI=1S/C6H4F3NO/c7-6(8,9)4-2-1-3-10-5(4)11/h1-3H,(H,10,11)
• InChIKey: JHDCDEHVUADNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 3-(trifluoromethyl)pyridin-2-ol
• Synonyms: 2-Hydroxy-3-(trifluoromethyl)pyridine; 2-Hydroxy-3-trifluoromethylpyridine; 3-(Trifluoromethyl)pyridin-2-ol; 3-(Trifluoromethyl)pyridin-2(1H)-one; 2-Hydroxy-3-(trifluoromethyl)pyridine 98%; 3-(trifluoromethyl)pyridin-2-ol

Database IDs

• CAS Number: 22245-83-6
• MDL Number: MFCD00153194
• PubChem SID: 160969986
• PubChem CID: 3678411

CALCULATED PROPERTIES

• Acid pKa: 10.066533
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9242599
• LogD (pH = 7.4): 1.9233916
• Log P: 1.924314
• Molar Refractivity: 32.1692 cm^3
• Polarizability: 11.454213 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-155°C
• Hydrophobicity(logP): 0.65

Safety Information

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

Product Information

• Purity: 95%; 97%; 98%