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

• ChemBase ID: 99683
• Molecular Formular: C8H7BF4O3
• Molecular Mass: 237.9439928
• Monoisotopic Mass: 238.04243736
• SMILES: OB(c1cc(c(cc1)F)OCC(F)(F)F)O
• Canonical SMILES: OB(c1ccc(c(c1)OCC(F)(F)F)F)O
• InChI: InChI=1S/C8H7BF4O3/c10-6-2-1-5(9(14)15)3-7(6)16-4-8(11,12)13/h1-3,14-15H,4H2
• InChIKey: UMXXWOWPLFZKQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-fluoro-3-(2,2,2-trifluoroethoxy)phenylboronic acid
• Synonyms: (2,2,2-Trifluoroethyl) (5-borono-2-fluorophenyl)ether; 4-Fluoro-3-(2,2,2-trifluoroethoxy)benzeneboronic acid 95%; (4-Fluoro-3-(2,2,2-trifluoroethoxy)phenyl)boronic acid

Database IDs

• CAS Number: 957034-62-7
• MDL Number: MFCD09475813
• PubChem SID: 162085940
• PubChem CID: 44717685

CALCULATED PROPERTIES

• Acid pKa: 8.695033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5013244
• LogD (pH = 7.4): 2.4802375
• Log P: 2.5016
• Molar Refractivity: 42.7332 cm^3
• Polarizability: 17.274775 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%