3-fluoro-4-(trifluoromethyl)pyridin-2-ol

• ChemBase ID: 71371
• Molecular Formular: C6H3F4NO
• Molecular Mass: 181.0877328
• Monoisotopic Mass: 181.0150766
• SMILES: c1(c(c(ccn1)C(F)(F)F)F)O
• Canonical SMILES: Oc1nccc(c1F)C(F)(F)F
• InChI: InChI=1S/C6H3F4NO/c7-4-3(6(8,9)10)1-2-11-5(4)12/h1-2H,(H,11,12)
• InChIKey: CUVQCPUTFJFSFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 3-fluoro-4-(trifluoromethyl)pyridin-2-ol
• Synonyms: 2-Hydroxy-3-fluoro-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1227594-89-9
• MDL Number: MFCD16611126
• PubChem SID: 162036961
• PubChem CID: 53435090

CALCULATED PROPERTIES

• Acid pKa: 9.923436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.066999
• LogD (pH = 7.4): 2.0657368
• Log P: 2.0670161
• Molar Refractivity: 32.3856 cm^3
• Polarizability: 11.433976 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 97%