5-bromo-3-(trifluoromethyl)pyridin-2-ol

• ChemBase ID: 69347
• Molecular Formular: C6H3BrF3NO
• Molecular Mass: 241.9933296
• Monoisotopic Mass: 240.93501038
• SMILES: c1(c(cc(cn1)Br)C(F)(F)F)O
• Canonical SMILES: Brc1cnc(c(c1)C(F)(F)F)O
• InChI: InChI=1S/C6H3BrF3NO/c7-3-1-4(6(8,9)10)5(12)11-2-3/h1-2H,(H,11,12)
• InChIKey: OPLCXLXORZDTMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 5-bromo-3-(trifluoromethyl)pyridin-2-ol
• Synonyms: 5-Bromo-2-hydroxy-3-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 76041-79-7
• MDL Number: MFCD12546486
• PubChem SID: 162035073
• PubChem CID: 13491780

CALCULATED PROPERTIES

• Acid pKa: 9.625973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.693034
• LogD (pH = 7.4): 2.6905296
• Log P: 2.6930666
• Molar Refractivity: 39.792 cm^3
• Polarizability: 14.697544 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%