4-chloro-6-(trifluoromethyl)pyridin-2-ol

• ChemBase ID: 814170
• Molecular Formular: C6H3ClF3NO
• Molecular Mass: 197.5423296
• Monoisotopic Mass: 196.98552606
• SMILES: n1c(cc(cc1C(F)(F)F)Cl)O
• Canonical SMILES: Clc1cc(O)nc(c1)C(F)(F)F
• InChI: InChI=1S/C6H3ClF3NO/c7-3-1-4(6(8,9)10)11-5(12)2-3/h1-2H,(H,11,12)
• InChIKey: LNTLUQMPRZENCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 4-chloro-6-(trifluoromethyl)pyridin-2-ol
• Synonyms: 4-chloro-6-(trifluoromethyl)pyridin-2-ol

Database IDs

• CAS Number: 1196154-31-0

CALCULATED PROPERTIES

• Acid pKa: 10.121375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9141989
• LogD (pH = 7.4): 2.9133956
• Log P: 2.9142091
• Molar Refractivity: 36.602 cm^3
• Polarizability: 13.4809 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%