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

• ChemBase ID: 802739
• Molecular Formular: C5H4BF3O3
• Molecular Mass: 179.8896696
• Monoisotopic Mass: 180.02055905
• SMILES: B(O)(O)c1oc(cc1)C(F)(F)F
• Canonical SMILES: OB(c1ccc(o1)C(F)(F)F)O
• InChI: InChI=1S/C5H4BF3O3/c7-5(8,9)3-1-2-4(12-3)6(10)11/h1-2,10-11H
• InChIKey: MSIFJTBEYRENGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)furan-2-yl]boronic acid
• IUPAC Traditional name: 5-(trifluoromethyl)furan-2-ylboronic acid
• Synonyms: 5-(TRIFLUOROMETHYL)FURAN-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.5132995
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4095309
• LogD (pH = 7.4): 1.1661198
• Log P: 1.4137
• Molar Refractivity: 28.2214 cm^3
• Polarizability: 12.006982 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%