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

• ChemBase ID: 53903
• Molecular Formular: C6H3BrF3NO
• Molecular Mass: 241.9933296
• Monoisotopic Mass: 240.93501038
• SMILES: c1(cnc(cc1C(F)(F)F)O)Br
• Canonical SMILES: Oc1ncc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C6H3BrF3NO/c7-4-2-11-5(12)1-3(4)6(8,9)10/h1-2H,(H,11,12)
• InChIKey: YTZVETQYEBOYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 109919-32-6
• MDL Number: MFCD11227189
• PubChem SID: 162058666
• PubChem CID: 19996518

CALCULATED PROPERTIES

• Acid pKa: 10.334519
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6930578
• LogD (pH = 7.4): 2.6925683
• Log P: 2.6930666
• Molar Refractivity: 39.792 cm^3
• Polarizability: 14.697582 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+%