5-bromo-2-(trifluoromethyl)pyridin-4-ol

• ChemBase ID: 814128
• Molecular Formular: C6H3BrF3NO
• Molecular Mass: 241.9933296
• Monoisotopic Mass: 240.93501038
• SMILES: n1c(cc(c(c1)Br)O)C(F)(F)F
• Canonical SMILES: Brc1cnc(cc1O)C(F)(F)F
• InChI: InChI=1S/C6H3BrF3NO/c7-3-2-11-5(1-4(3)12)6(8,9)10/h1-2H,(H,11,12)
• InChIKey: WYYQXVGBZRSUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(trifluoromethyl)pyridin-4-ol
• IUPAC Traditional name: 5-bromo-2-(trifluoromethyl)pyridin-4-ol
• Synonyms: 5-bromo-2-(trifluoromethyl)pyridin-4-ol

Database IDs

• CAS Number: 1196156-74-7

CALCULATED PROPERTIES

• Acid pKa: 8.230957
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4836705
• LogD (pH = 7.4): 2.426049
• Log P: 2.4844594
• Molar Refractivity: 39.1065 cm^3
• Polarizability: 14.701033 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%