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

• ChemBase ID: 290626
• Molecular Formular: C6H3BrF3NO
• Molecular Mass: 241.9933296
• Monoisotopic Mass: 240.93501038
• SMILES: Oc1cc(C(F)(F)F)cnc1Br
• Canonical SMILES: Brc1ncc(cc1O)C(F)(F)F
• InChI: InChI=1S/C6H3BrF3NO/c7-5-4(12)1-3(2-11-5)6(8,9)10/h1-2,12H
• InChIKey: MOQSHFMHUSEYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1211537-52-8
• PubChem SID: 180676157
• PubChem CID: 54759070

CALCULATED PROPERTIES

• Acid pKa: 6.851746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.285663
• LogD (pH = 7.4): 1.681357
• Log P: 2.3041313
• Molar Refractivity: 40.3207 cm^3
• Polarizability: 14.743305 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%