3,5-dibromo-4-(trifluoromethyl)pyridin-2-ol

• ChemBase ID: 290894
• Molecular Formular: C6H2Br2F3NO
• Molecular Mass: 320.8893896
• Monoisotopic Mass: 318.84552235
• SMILES: Oc1ncc(Br)c(C(F)(F)F)c1Br
• Canonical SMILES: Brc1cnc(c(c1C(F)(F)F)Br)O
• InChI: InChI=1S/C6H2Br2F3NO/c7-2-1-12-5(13)4(8)3(2)6(9,10)11/h1H,(H,12,13)
• InChIKey: BABYEWFMTLBVED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-4-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 3,5-dibromo-4-(trifluoromethyl)pyridin-2-ol
• Synonyms: 3,5-Dibromo-4-(trifluoromethyl)pyridin-2-ol

Database IDs

• CAS Number: 109919-34-8
• PubChem SID: 180676425
• PubChem CID: 20152366

CALCULATED PROPERTIES

• Acid pKa: 8.985602
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4616795
• LogD (pH = 7.4): 3.4508495
• Log P: 3.4618194
• Molar Refractivity: 47.4148 cm^3
• Polarizability: 17.98852 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%