[2-ethoxy-5-(trifluoromethoxy)phenyl]boronic acid

• ChemBase ID: 95188
• Molecular Formular: C9H10BF3O4
• Molecular Mass: 249.9795096
• Monoisotopic Mass: 250.06242386
• SMILES: O(c1c(cc(cc1)OC(F)(F)F)B(O)O)CC
• Canonical SMILES: CCOc1ccc(cc1B(O)O)OC(F)(F)F
• InChI: InChI=1S/C9H10BF3O4/c1-2-16-8-4-3-6(17-9(11,12)13)5-7(8)10(14)15/h3-5,14-15H,2H2,1H3
• InChIKey: LJCPBULSRUMRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-ethoxy-5-(trifluoromethoxy)phenyl]boronic acid
• IUPAC Traditional name: 2-ethoxy-5-(trifluoromethoxy)phenylboronic acid
• Synonyms: 2-Ethoxy-5-(trifluoromethoxy)benzeneboronic acid

Database IDs

• MDL Number: MFCD08059518
• PubChem SID: 162081838
• PubChem CID: 45933613

CALCULATED PROPERTIES

• Acid pKa: 8.281751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4113867
• LogD (pH = 7.4): 3.358789
• Log P: 3.4121
• Molar Refractivity: 44.8856 cm^3
• Polarizability: 19.929752 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true