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

• ChemBase ID: 71372
• Molecular Formular: C6H3BrF3NO
• Molecular Mass: 241.9933296
• Monoisotopic Mass: 240.93501038
• SMILES: c1(c(c(ccn1)C(F)(F)F)Br)O
• Canonical SMILES: Oc1nccc(c1Br)C(F)(F)F
• InChI: InChI=1S/C6H3BrF3NO/c7-4-3(6(8,9)10)1-2-11-5(4)12/h1-2H,(H,11,12)
• InChIKey: QTMMEPGVXIAKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 3-bromo-4-(trifluoromethyl)pyridin-2-ol
• Synonyms: 3-Bromo-2-hydroxy-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1227591-86-7
• MDL Number: MFCD16610037
• PubChem SID: 162036962
• PubChem CID: 54246279

CALCULATED PROPERTIES

• Acid pKa: 9.430473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.693012
• LogD (pH = 7.4): 2.6890938
• Log P: 2.6930666
• Molar Refractivity: 39.792 cm^3
• Polarizability: 14.703809 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: 95%