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

• ChemBase ID: 810452
• Molecular Formular: C8H8BF3O3
• Molecular Mass: 219.9535296
• Monoisotopic Mass: 220.05185918
• SMILES: B(O)(O)c1cc(ccc1)OCC(F)(F)F
• Canonical SMILES: OB(c1cccc(c1)OCC(F)(F)F)O
• InChI: InChI=1S/C8H8BF3O3/c10-8(11,12)5-15-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2
• InChIKey: SZLRKQKOUYNFDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,2,2-trifluoroethoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-(2,2,2-trifluoroethoxy)phenylboronic acid
• Synonyms: 3-(2,2,2-TRIFLUOROETHOXY)PHENYLBORONIC ACID

Database IDs

• CAS Number: 850593-08-7

CALCULATED PROPERTIES

• Acid pKa: 8.652968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3617964
• LogD (pH = 7.4): 2.3386226
• Log P: 2.3621
• Molar Refractivity: 42.5168 cm^3
• Polarizability: 17.362349 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%