[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid

• ChemBase ID: 99682
• Molecular Formular: C8H7BF4O3
• Molecular Mass: 237.9439928
• Monoisotopic Mass: 238.04243736
• SMILES: OB(c1cc(cc(c1)F)OCC(F)(F)F)O
• Canonical SMILES: Fc1cc(OCC(F)(F)F)cc(c1)B(O)O
• InChI: InChI=1S/C8H7BF4O3/c10-6-1-5(9(14)15)2-7(3-6)16-4-8(11,12)13/h1-3,14-15H,4H2
• InChIKey: PNKCVIOQOZYOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-5-(2,2,2-trifluoroethoxy)phenylboronic acid
• Synonyms: (2,2,2-Trifluoroethyl) (3-borono-5-fluorophenyl)ether; 3-Fluoro-5-(2,2,2-trifluoroethoxy)benzeneboronic acid 98%; (3-Fluoro-5-(2,2,2-trifluoroethoxy)phenyl)boronic acid

Database IDs

• CAS Number: 850589-55-8
• MDL Number: MFCD09475814
• PubChem SID: 162085939
• PubChem CID: 44717684

CALCULATED PROPERTIES

• Acid pKa: 8.488912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.501157
• LogD (pH = 7.4): 2.4677558
• Log P: 2.5016
• Molar Refractivity: 42.7332 cm^3
• Polarizability: 17.275185 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%