[4-(trifluoromethyl)furan-2-yl]boronic acid

• ChemBase ID: 800521
• Molecular Formular: C5H4BF3O3
• Molecular Mass: 179.8896696
• Monoisotopic Mass: 180.02055905
• SMILES: B(O)(O)c1occ(c1)C(F)(F)F
• Canonical SMILES: OB(c1occ(c1)C(F)(F)F)O
• InChI: InChI=1S/C5H4BF3O3/c7-5(8,9)3-1-4(6(10)11)12-2-3/h1-2,10-11H
• InChIKey: CYUKEHLYIZCJFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethyl)furan-2-yl]boronic acid
• IUPAC Traditional name: 4-(trifluoromethyl)furan-2-ylboronic acid
• Synonyms: 4-(TRIFLUOROMETHYL)-2-FURANBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.5198784
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6453933
• LogD (pH = 7.4): 1.404766
• Log P: 1.6495
• Molar Refractivity: 28.3439 cm^3
• Polarizability: 12.004364 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%