[2-ethoxy-4-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 291161
• Molecular Formular: C9H10BF3O3
• Molecular Mass: 233.9801096
• Monoisotopic Mass: 234.06750924
• SMILES: FC(c1ccc(B(O)O)c(OCC)c1)(F)F
• Canonical SMILES: CCOc1cc(ccc1B(O)O)C(F)(F)F
• InChI: InChI=1S/C9H10BF3O3/c1-2-16-8-5-6(9(11,12)13)3-4-7(8)10(14)15/h3-5,14-15H,2H2,1H3
• InChIKey: LWIPWPSKZPQBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-ethoxy-4-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-ethoxy-4-(trifluoromethyl)phenylboronic acid
• Synonyms: (2-Ethoxy-4-(trifluoromethyl)phenyl)boronic acid

Database IDs

• CAS Number: 1260518-74-8
• MDL Number: MFCD18087684
• PubChem SID: 180676692
• PubChem CID: 53216438

CALCULATED PROPERTIES

• Acid pKa: 8.3891735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6118429
• LogD (pH = 7.4): 2.5702276
• Log P: 2.6124
• Molar Refractivity: 47.789 cm^3
• Polarizability: 19.139614 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%