2-(trifluoromethyl)pyridin-4-ol

• ChemBase ID: 71231
• Molecular Formular: C6H4F3NO
• Molecular Mass: 163.0972696
• Monoisotopic Mass: 163.02449841
• SMILES: c1(ccnc(c1)C(F)(F)F)O
• Canonical SMILES: FC(c1nccc(c1)O)(F)F
• InChI: InChI=1S/C6H4F3NO/c7-6(8,9)5-3-4(11)1-2-10-5/h1-3H,(H,10,11)
• InChIKey: LKHCWMQMRXAPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyridin-4-ol
• IUPAC Traditional name: 2-(trifluoromethyl)pyridin-4-ol
• Synonyms: 4-Hydroxy-2-(trifluoromethyl)pyridine; 2-(Trifluoromethyl)pyridin-4-ol

Database IDs

• CAS Number: 170886-13-2
• MDL Number: MFCD01571202
• PubChem SID: 162036821
• PubChem CID: 10953849

CALCULATED PROPERTIES

• Acid pKa: 9.612301
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7156687
• LogD (pH = 7.4): 1.7131009
• Log P: 1.7157068
• Molar Refractivity: 31.4837 cm^3
• Polarizability: 11.451587 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 324°C
• Density: 1.423

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%